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422517-70-2 molecular structure
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4-[(4-benzylpiperazin-1-yl)methyl]aniline

ChemBase ID: 257017
Molecular Formular: C18H23N3
Molecular Mass: 281.39532
Monoisotopic Mass: 281.18919775
SMILES and InChIs

SMILES:
N1(Cc2ccc(N)cc2)CCN(Cc2ccccc2)CC1
Canonical SMILES:
Nc1ccc(cc1)CN1CCN(CC1)Cc1ccccc1
InChI:
InChI=1S/C18H23N3/c19-18-8-6-17(7-9-18)15-21-12-10-20(11-13-21)14-16-4-2-1-3-5-16/h1-9H,10-15,19H2
InChIKey:
NQGOTIAYUKPHTA-UHFFFAOYSA-N

Cite this record

CBID:257017 http://www.chembase.cn/molecule-257017.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[(4-benzylpiperazin-1-yl)methyl]aniline
IUPAC Traditional name
4-[(4-benzylpiperazin-1-yl)methyl]aniline
Synonyms
4-[(4-benzylpiperazin-1-yl)methyl]aniline
4-(4-Benzylpiperazin-1-ylmethyl)phenylamine
CAS Number
422517-70-2
MDL Number
MFCD06797791
PubChem SID
164312927
PubChem CID
18005713

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 18005713 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.23501435  LogD (pH = 7.4) 1.5318638 
Log P 2.6573093  Molar Refractivity 89.9638 cm3
Polarizability 34.5024 Å3 Polar Surface Area 32.5 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
96 - 98°C expand Show data source
Hydrophobicity(logP)
2.945 expand Show data source
Purity
95% expand Show data source
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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