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51592-02-0 molecular structure
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1-N-butylbenzene-1,2-diamine

ChemBase ID: 290641
Molecular Formular: C10H16N2
Molecular Mass: 164.24744
Monoisotopic Mass: 164.13134852
SMILES and InChIs

SMILES:
Nc1ccccc1NCCCC
Canonical SMILES:
CCCCNc1ccccc1N
InChI:
InChI=1S/C10H16N2/c1-2-3-8-12-10-7-5-4-6-9(10)11/h4-7,12H,2-3,8,11H2,1H3
InChIKey:
NBFBBBHLERFOND-UHFFFAOYSA-N

Cite this record

CBID:290641 http://www.chembase.cn/molecule-290641.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-N-butylbenzene-1,2-diamine
IUPAC Traditional name
1-N-butylbenzene-1,2-diamine
Synonyms
N1-Butylbenzene-1,2-diamine
CAS Number
51592-02-0
PubChem SID
180676172
PubChem CID
11228985

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD229923 Please log in.
Data Source Data ID
PubChem 11228985 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.7069023  LogD (pH = 7.4) 1.937103 
Log P 1.940997  Molar Refractivity 54.8258 cm3
Polarizability 19.998648 Å3 Polar Surface Area 38.05 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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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