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32901-14-7 molecular structure
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3-[(adamantan-1-yl)amino]propanenitrile

ChemBase ID: 230967
Molecular Formular: C13H20N2
Molecular Mass: 204.3113
Monoisotopic Mass: 204.16264865
SMILES and InChIs

SMILES:
C12(CC3CC(C1)CC(C2)C3)NCCC#N
Canonical SMILES:
N#CCCNC12CC3CC(C2)CC(C1)C3
InChI:
InChI=1S/C13H20N2/c14-2-1-3-15-13-7-10-4-11(8-13)6-12(5-10)9-13/h10-12,15H,1,3-9H2
InChIKey:
DRROTNRHCXFLBA-UHFFFAOYSA-N

Cite this record

CBID:230967 http://www.chembase.cn/molecule-230967.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[(adamantan-1-yl)amino]propanenitrile
IUPAC Traditional name
3-(adamantan-1-ylamino)propanenitrile
Synonyms
3-(Adamantan-1-ylamino)-propionitrile
CAS Number
32901-14-7
MDL Number
MFCD03964659
PubChem SID
164286877
PubChem CID
2384519

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-04473 external link Add to cart Please log in.
Data Source Data ID
PubChem 2384519 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.1855808  LogD (pH = 7.4) 0.460772 
Log P 1.6714729  Molar Refractivity 60.0735 cm3
Polarizability 23.85955 Å3 Polar Surface Area 35.82 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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