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57356-18-0 molecular structure
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4-(azepan-1-yl)aniline

ChemBase ID: 47768
Molecular Formular: C12H18N2
Molecular Mass: 190.28472
Monoisotopic Mass: 190.14699859
SMILES and InChIs

SMILES:
N1(c2ccc(N)cc2)CCCCCC1
Canonical SMILES:
Nc1ccc(cc1)N1CCCCCC1
InChI:
InChI=1S/C12H18N2/c13-11-5-7-12(8-6-11)14-9-3-1-2-4-10-14/h5-8H,1-4,9-10,13H2
InChIKey:
RDUONPQXZRHVKQ-UHFFFAOYSA-N

Cite this record

CBID:47768 http://www.chembase.cn/molecule-47768.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(azepan-1-yl)aniline
IUPAC Traditional name
4-(azepan-1-yl)aniline
Synonyms
4-(1-Azepanyl)aniline
1-(4-Aminophenyl)azepane
4-(Azepan-1-yl)aniline 95%
(4-azepan-1-ylphenyl)amine
CAS Number
57356-18-0
MDL Number
MFCD01536453
PubChem SID
162052531
PubChem CID
93643

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.44115075  LogD (pH = 7.4) 2.099407 
Log P 2.5472984  Molar Refractivity 61.93 cm3
Polarizability 22.949396 Å3 Polar Surface Area 29.26 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
Oil expand Show data source
Storage Condition
Store under N2 at -18°C expand Show data source
Storage Warning
Harmful/Irritant expand Show data source
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false 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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