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869942-01-8 molecular structure
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(butan-2-yl)[(4-methylphenyl)methyl]amine

ChemBase ID: 307893
Molecular Formular: C12H19N
Molecular Mass: 177.28596
Monoisotopic Mass: 177.15174961
SMILES and InChIs

SMILES:
N(Cc1ccc(cc1)C)C(CC)C
Canonical SMILES:
CCC(NCc1ccc(cc1)C)C
InChI:
InChI=1S/C12H19N/c1-4-11(3)13-9-12-7-5-10(2)6-8-12/h5-8,11,13H,4,9H2,1-3H3
InChIKey:
VREWBJMUDAEIED-UHFFFAOYSA-N

Cite this record

CBID:307893 http://www.chembase.cn/molecule-307893.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(butan-2-yl)[(4-methylphenyl)methyl]amine
IUPAC Traditional name
[(4-methylphenyl)methyl](sec-butyl)amine
Synonyms
N-(4-methylbenzyl)butan-2-amine
CAS Number
869942-01-8
MDL Number
MFCD07405417

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.11964872  LogD (pH = 7.4) 0.78719157 
Log P 3.3409214  Molar Refractivity 58.0386 cm3
Polarizability 22.90238 Å3 Polar Surface Area 12.03 Å2

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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