Home > Compound List > Compound details
84670-96-2 molecular structure
click picture or here to close

4-(aminomethyl)-N-hexadecylaniline

ChemBase ID: 138966
Molecular Formular: C23H42N2
Molecular Mass: 346.59298
Monoisotopic Mass: 346.33479935
SMILES and InChIs

SMILES:
CCCCCCCCCCCCCCCCNc1ccc(cc1)CN
Canonical SMILES:
CCCCCCCCCCCCCCCCNc1ccc(cc1)CN
InChI:
InChI=1S/C23H42N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-25-23-18-16-22(21-24)17-19-23/h16-19,25H,2-15,20-21,24H2,1H3
InChIKey:
MMENAVHICGTNAT-UHFFFAOYSA-N

Cite this record

CBID:138966 http://www.chembase.cn/molecule-138966.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(aminomethyl)-N-hexadecylaniline
IUPAC Traditional name
4-(aminomethyl)-N-hexadecylaniline
Synonyms
4-(Hexadecylamino)benzylamine
4-(十六烷基氨基)苄胺
CAS Number
84670-96-2
MDL Number
MFCD00192201
PubChem SID
162233217
PubChem CID
4122428

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
389668 external link Add to cart Please log in.
Data Source Data ID
PubChem 4122428 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.1918983  LogD (pH = 7.4) 5.060859 
Log P 7.2305155  Molar Refractivity 113.8108 cm3
Polarizability 44.406715 Å3 Polar Surface Area 38.05 Å2
Rotatable Bonds 17  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
100-108 °C(lit.) 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
95% expand Show data source
Linear Formula
CH3(CH2)15NHC6H4CH2NH2 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle