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

C19H31N3O — CID 151007578

IUPAC1-[2-(aminomethyl)phenyl]-4-(4-butylpiperazin-1-yl)butan-1-one
SMILESCCCCN1CCN(CCCC(=O)c2ccccc2CN)CC1
InChIInChI=1S/C19H31N3O/c1-2-3-10-21-12-14-22(15-13-21)11-6-9-19(23)18-8-5-4-7-17(18)16-20/h4-5,7-8H,2-3,6,9-16,20H2,1H3
InChIKeyLVKMGUIAYBASFG-UHFFFAOYSA-N
MW317.48 g/mol
LogP2.53
Rot. Bonds9

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

1-[2-(aminomethyl)phenyl]-4-(4-butylpiperazin-1-yl)butan-1-one (PubChem CID 151007578) has the molecular formula C19H31N3O and a molecular weight of 317.48 g/mol. Its IUPAC name is 1-[2-(aminomethyl)phenyl]-4-(4-butylpiperazin-1-yl)butan-1-one.

Molecular Properties

Compound Name1-[2-(aminomethyl)phenyl]-4-(4-butylpiperazin-1-yl)butan-1-one
PubChem CID151007578
Molecular FormulaC19H31N3O
Molecular Weight317.48 g/mol
Exact Mass317.25
IUPAC Name1-[2-(aminomethyl)phenyl]-4-(4-butylpiperazin-1-yl)butan-1-one
SMILESCCCCN1CCN(CCCC(=O)c2ccccc2CN)CC1
InChIInChI=1S/C19H31N3O/c1-2-3-10-21-12-14-22(15-13-21)11-6-9-19(23)18-8-5-4-7-17(18)16-20/h4-5,7-8H,2-3,6,9-16,20H2,1H3
InChIKeyLVKMGUIAYBASFG-UHFFFAOYSA-N
XLogP2.53
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.48
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(aminomethyl)phenyl]-4-(4-phenylpiperazin-1-yl)butan-1-one
CID 151482280
4-(4-butylpiperidin-1-yl)-1-(2-ethylphenyl)butan-1-one
CID 18626360
[2-(aminomethyl)phenyl]-(4-ethylpiperazin-1-yl)methanone
CID 82546965
1-(2-ethylphenyl)pentan-1-one;pentane
CID 142147591
4-(4-butylpiperidin-1-yl)-1-(2-chlorophenyl)butan-1-one
CID 57005847
ethyl 6-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]-6-oxohexanoate
CID 24725514
(4-butylpiperazin-1-yl)-(2-fluorophenyl)methanone
CID 113072774
1-(2-fluorophenyl)-3-(4-propylpiperazin-1-yl)propan-1-one
CID 62619011
benzyl 3-(4-butylpiperazin-1-yl)propanoate
CID 20795375
1-[2-(2-aminoethyl)phenyl]butan-1-one
CID 116577371
1-[2-(aminomethyl)phenyl]-2-hydroxyethanone
CID 163539721
4-[4-[(2-methylphenyl)methyl]piperazin-1-yl]butanoic acid
CID 98020260

Frequently Asked Questions

What is the IUPAC name of 1-[2-(aminomethyl)phenyl]-4-(4-butylpiperazin-1-yl)butan-1-one?
The IUPAC name of 1-[2-(aminomethyl)phenyl]-4-(4-butylpiperazin-1-yl)butan-1-one (CID 151007578) is 1-[2-(aminomethyl)phenyl]-4-(4-butylpiperazin-1-yl)butan-1-one.
What is the SMILES notation for 1-[2-(aminomethyl)phenyl]-4-(4-butylpiperazin-1-yl)butan-1-one?
The canonical SMILES for 1-[2-(aminomethyl)phenyl]-4-(4-butylpiperazin-1-yl)butan-1-one is CCCCN1CCN(CCCC(=O)c2ccccc2CN)CC1.
What is the InChIKey of 1-[2-(aminomethyl)phenyl]-4-(4-butylpiperazin-1-yl)butan-1-one?
The InChIKey is LVKMGUIAYBASFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O/c1-2-3-10-21-12-14-22(15-13-21)11-6-9-19(23)18-8-5-4-7-17(18)16-20/h4-5,7-8H,2-3,6,9-16,20H2,1H3.
What are the key properties of 1-[2-(aminomethyl)phenyl]-4-(4-butylpiperazin-1-yl)butan-1-one?
1-[2-(aminomethyl)phenyl]-4-(4-butylpiperazin-1-yl)butan-1-one has a molecular weight of 317.48 g/mol, XLogP of 2.53, 9 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-butylpiperazin-1-yl)butan-1-one is sourced from PubChem (CID 151007578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).