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112103-97-6 molecular structure
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4-(3-aminopropyl)-N,N-dimethylaniline

ChemBase ID: 118326
Molecular Formular: C11H18N2
Molecular Mass: 178.27402
Monoisotopic Mass: 178.14699859
SMILES and InChIs

SMILES:
c1(N(C)C)ccc(cc1)CCCN
Canonical SMILES:
NCCCc1ccc(cc1)N(C)C
InChI:
InChI=1S/C11H18N2/c1-13(2)11-7-5-10(6-8-11)4-3-9-12/h5-8H,3-4,9,12H2,1-2H3
InChIKey:
FDADHKBMNOCRMW-UHFFFAOYSA-N

Cite this record

CBID:118326 http://www.chembase.cn/molecule-118326.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(3-aminopropyl)-N,N-dimethylaniline
IUPAC Traditional name
4-(3-aminopropyl)-N,N-dimethylaniline
Synonyms
[4-(3-aminopropyl)phenyl]dimethylamine
N-[4-(3-aminopropyl)phenyl]-N,N-dimethylamine
4-(3-AMINOPROPYL)-N,N-DIMETHYLANILINE
CAS Number
112103-97-6
MDL Number
MFCD09886638
PubChem SID
162091162
PubChem CID
15703000

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 15703000 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.3180637  LogD (pH = 7.4) -0.56122667 
Log P 1.940288  Molar Refractivity 58.316 cm3
Polarizability 22.164495 Å3 Polar Surface Area 29.26 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Partition Coefficient
1.607 expand Show data source
Hydrophobicity(logP)
1.977 expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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