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233772-40-2 molecular structure
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(2S)-4-methyl-1,1-diphenylpentan-2-amine

ChemBase ID: 151375
Molecular Formular: C18H23N
Molecular Mass: 253.38192
Monoisotopic Mass: 253.18304974
SMILES and InChIs

SMILES:
CC(C)C[C@@H](C(c1ccccc1)c1ccccc1)N
Canonical SMILES:
N[C@H](C(c1ccccc1)c1ccccc1)CC(C)C
InChI:
InChI=1S/C18H23N/c1-14(2)13-17(19)18(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,14,17-18H,13,19H2,1-2H3/t17-/m0/s1
InChIKey:
ICJINWKVCCYYQW-KRWDZBQOSA-N

Cite this record

CBID:151375 http://www.chembase.cn/molecule-151375.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-4-methyl-1,1-diphenylpentan-2-amine
IUPAC Traditional name
(2S)-4-methyl-1,1-diphenylpentan-2-amine
Synonyms
(S)-(-)-2-Amino-4-methyl-1,1-diphenylpentane
(S)-(-)-2-氨基-4-甲基-1,1-二苯基戊烷
CAS Number
233772-40-2
MDL Number
MFCD03093533
PubChem SID
162245529
24879420
PubChem CID
9816466

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
554626 external link Add to cart Please log in.
Data Source Data ID
PubChem 9816466 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.5396472  LogD (pH = 7.4) 2.1153626 
Log P 4.5571375  Molar Refractivity 81.9454 cm3
Polarizability 32.548485 Å3 Polar Surface Area 26.02 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
48-52 °C(lit.) expand Show data source
Flash Point
110 °C expand Show data source
230 °F expand Show data source
Optical Rotation
[α]20/D -32°, c = 1 in chloroform expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
97% expand Show data source
Linear Formula
(CH3)2CHCH2CH(NH2)CH(C6H5)2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 554626 external link
Packaging
500 mg in glass bottle
Legal Information
A Product of Onyx Scientific, U.K.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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