1-[2-(aminomethyl)phenyl]-4-(4-phenylpiperazin-1-yl)butan-1-one

C21H27N3O — CID 151482280

IUPAC1-[2-(aminomethyl)phenyl]-4-(4-phenylpiperazin-1-yl)butan-1-one
SMILESNCc1ccccc1C(=O)CCCN1CCN(c2ccccc2)CC1
InChIInChI=1S/C21H27N3O/c22-17-18-7-4-5-10-20(18)21(25)11-6-12-23-13-15-24(16-14-23)19-8-2-1-3-9-19/h1-5,7-10H,6,11-17,22H2
InChIKeyPMSNSMQAXGZCNY-UHFFFAOYSA-N
MW337.47 g/mol
LogP2.93
Rot. Bonds7

About 1-[2-(aminomethyl)phenyl]-4-(4-phenylpiperazin-1-yl)butan-1-one

1-[2-(aminomethyl)phenyl]-4-(4-phenylpiperazin-1-yl)butan-1-one (PubChem CID 151482280) has the molecular formula C21H27N3O and a molecular weight of 337.47 g/mol. Its IUPAC name is 1-[2-(aminomethyl)phenyl]-4-(4-phenylpiperazin-1-yl)butan-1-one.

Molecular Properties

Compound Name1-[2-(aminomethyl)phenyl]-4-(4-phenylpiperazin-1-yl)butan-1-one
PubChem CID151482280
Molecular FormulaC21H27N3O
Molecular Weight337.47 g/mol
Exact Mass337.22
IUPAC Name1-[2-(aminomethyl)phenyl]-4-(4-phenylpiperazin-1-yl)butan-1-one
SMILESNCc1ccccc1C(=O)CCCN1CCN(c2ccccc2)CC1
InChIInChI=1S/C21H27N3O/c22-17-18-7-4-5-10-20(18)21(25)11-6-12-23-13-15-24(16-14-23)19-8-2-1-3-9-19/h1-5,7-10H,6,11-17,22H2
InChIKeyPMSNSMQAXGZCNY-UHFFFAOYSA-N
XLogP2.93
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(aminomethyl)phenyl]-4-(4-butylpiperazin-1-yl)butan-1-one
CID 151007578
1-[(2S)-4-ethyl-2-methylpiperazin-1-yl]-4-(4-phenylpiperazin-1-yl)butan-1-one
CID 124881894
4-(4-butylpiperidin-1-yl)-1-(2-ethylphenyl)butan-1-one
CID 18626360
3-amino-2-methyl-N-[3-(4-phenylpiperazin-1-yl)propyl]butanamide;trihydrochloride
CID 120504407
(2S)-2-amino-3,3-dimethyl-N-[4-(4-phenylpiperazin-1-yl)butyl]butanamide
CID 119902156
(2S)-2-amino-3,3-dimethyl-N-[3-(4-phenylpiperazin-1-yl)propyl]butanamide
CID 119901943
1-(3-aminophenyl)-3-(4-phenylpiperazin-1-yl)propan-1-one
CID 82071142
4-(4-phenylpiperazin-1-yl)-N-(3,4,5-trichlorophenyl)butanamide
CID 25169359
[2-(aminomethyl)phenyl]-(4-ethylpiperazin-1-yl)methanone
CID 82546965
[2-(aminomethyl)phenyl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone
CID 110452050
3-phenyl-N-[3-(4-phenylpiperazin-1-yl)propyl]propanamide
CID 42224470
2,3-dichloro-N-[3-(4-phenylpiperazin-1-yl)propyl]benzamide
CID 38448999

Frequently Asked Questions

What is the IUPAC name of 1-[2-(aminomethyl)phenyl]-4-(4-phenylpiperazin-1-yl)butan-1-one?
The IUPAC name of 1-[2-(aminomethyl)phenyl]-4-(4-phenylpiperazin-1-yl)butan-1-one (CID 151482280) is 1-[2-(aminomethyl)phenyl]-4-(4-phenylpiperazin-1-yl)butan-1-one.
What is the SMILES notation for 1-[2-(aminomethyl)phenyl]-4-(4-phenylpiperazin-1-yl)butan-1-one?
The canonical SMILES for 1-[2-(aminomethyl)phenyl]-4-(4-phenylpiperazin-1-yl)butan-1-one is NCc1ccccc1C(=O)CCCN1CCN(c2ccccc2)CC1.
What is the InChIKey of 1-[2-(aminomethyl)phenyl]-4-(4-phenylpiperazin-1-yl)butan-1-one?
The InChIKey is PMSNSMQAXGZCNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O/c22-17-18-7-4-5-10-20(18)21(25)11-6-12-23-13-15-24(16-14-23)19-8-2-1-3-9-19/h1-5,7-10H,6,11-17,22H2.
What are the key properties of 1-[2-(aminomethyl)phenyl]-4-(4-phenylpiperazin-1-yl)butan-1-one?
1-[2-(aminomethyl)phenyl]-4-(4-phenylpiperazin-1-yl)butan-1-one has a molecular weight of 337.47 g/mol, XLogP of 2.93, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(aminomethyl)phenyl]-4-(4-phenylpiperazin-1-yl)butan-1-one is sourced from PubChem (CID 151482280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).