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91637-76-2 molecular structure
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{4-[3-(dimethylamino)propoxy]phenyl}methanamine

ChemBase ID: 101414
Molecular Formular: C12H20N2O
Molecular Mass: 208.3
Monoisotopic Mass: 208.15756327
SMILES and InChIs

SMILES:
N(CCCOc1ccc(cc1)CN)(C)C
Canonical SMILES:
NCc1ccc(cc1)OCCCN(C)C
InChI:
InChI=1S/C12H20N2O/c1-14(2)8-3-9-15-12-6-4-11(10-13)5-7-12/h4-7H,3,8-10,13H2,1-2H3
InChIKey:
UGICLWAMZSRUPM-UHFFFAOYSA-N

Cite this record

CBID:101414 http://www.chembase.cn/molecule-101414.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
{4-[3-(dimethylamino)propoxy]phenyl}methanamine
IUPAC Traditional name
{4-[3-(dimethylamino)propoxy]phenyl}methanamine
Synonyms
4-[3-(dimethylamino)propoxy]benzylamine
{4-[3-(dimethylamino)propoxy]phenyl}methanamine
CAS Number
91637-76-2
MDL Number
MFCD07786701
PubChem SID
162087936
PubChem CID
21465384

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 21465384 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -5.277864  LogD (pH = 7.4) -2.8848107 
Log P 1.0199473  Molar Refractivity 63.8791 cm3
Polarizability 25.125963 Å3 Polar Surface Area 38.49 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
1.462 expand Show data source
Purity
95% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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