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1098349-39-3 molecular structure
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1-(3-bromophenyl)cyclobutan-1-amine

ChemBase ID: 262096
Molecular Formular: C10H12BrN
Molecular Mass: 226.11298
Monoisotopic Mass: 225.01531139
SMILES and InChIs

SMILES:
C1(c2cc(Br)ccc2)(N)CCC1
Canonical SMILES:
Brc1cccc(c1)C1(N)CCC1
InChI:
InChI=1S/C10H12BrN/c11-9-4-1-3-8(7-9)10(12)5-2-6-10/h1,3-4,7H,2,5-6,12H2
InChIKey:
WIXMLWFYSVFSNY-UHFFFAOYSA-N

Cite this record

CBID:262096 http://www.chembase.cn/molecule-262096.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(3-bromophenyl)cyclobutan-1-amine
IUPAC Traditional name
1-(3-bromophenyl)cyclobutan-1-amine
Synonyms
1-(3-bromophenyl)cyclobutan-1-amine
1-(3-BROMOPHENYL)CYCLOBUTANAMINE
CAS Number
1098349-39-3
MDL Number
MFCD09910042
PubChem SID
164318006
PubChem CID
43345659

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 43345659 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.30469868  LogD (pH = 7.4) 0.4483752 
Log P 2.7016687  Molar Refractivity 53.856 cm3
Polarizability 21.193178 Å3 Polar Surface Area 26.02 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
2.86 expand Show data source
Purity
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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