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30389-17-4 molecular structure
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but-3-yn-2-amine

ChemBase ID: 118534
Molecular Formular: C4H7N
Molecular Mass: 69.10508
Monoisotopic Mass: 69.05784923
SMILES and InChIs

SMILES:
C(#C)C(N)C
Canonical SMILES:
CC(C#C)N
InChI:
InChI=1S/C4H7N/c1-3-4(2)5/h1,4H,5H2,2H3
InChIKey:
ZZRMYOZQUCUWFT-UHFFFAOYSA-N

Cite this record

CBID:118534 http://www.chembase.cn/molecule-118534.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
but-3-yn-2-amine
IUPAC Traditional name
but-3-yn-2-amine
Synonyms
(1-methylprop-2-yn-1-yl)amine hydrochloride
but-3-yn-2-amine
1-Methyl-prop-2-ynylamine
CAS Number
30389-17-4
MDL Number
MFCD08752577
MFCD06658392
PubChem SID
162102798
PubChem CID
10290734

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 10290734 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -2.9294565  LogD (pH = 7.4) -1.7637329 
Log P 0.019199206  Molar Refractivity 21.9178 cm3
Polarizability 8.539584 Å3 Polar Surface Area 26.02 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Partition Coefficient
0.142 expand Show data source
Hydrophobicity(logP)
0.245 expand Show data source
Purity
95% expand Show data source
Salt Data
HCl expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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