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40546-33-6 molecular structure
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3-(1H-imidazol-4-yl)propan-1-amine

ChemBase ID: 798979
Molecular Formular: C6H11N3
Molecular Mass: 125.17164
Monoisotopic Mass: 125.09529737
SMILES and InChIs

SMILES:
C(CCc1nc[nH]c1)N
Canonical SMILES:
NCCCc1c[nH]cn1
InChI:
InChI=1S/C6H11N3/c7-3-1-2-6-4-8-5-9-6/h4-5H,1-3,7H2,(H,8,9)
InChIKey:
IHDFTEVCMVTMSP-UHFFFAOYSA-N

Cite this record

CBID:798979 http://www.chembase.cn/molecule-798979.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(1H-imidazol-4-yl)propan-1-amine
IUPAC Traditional name
3-(1H-imidazol-4-yl)propan-1-amine
Synonyms
3-(1H-imidazol-4-yl)propan-1-amine
CAS Number
40546-33-6

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O13136 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O13136 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.597433  H Acceptors
H Donor LogD (pH = 5.5) -4.292904 
LogD (pH = 7.4) -2.9857893  Log P -0.41230994 
Molar Refractivity 36.4184 cm3 Polarizability 14.114352 Å3
Polar Surface Area 54.7 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
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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