1-[4-[(3-aminophenyl)methyl]piperazin-1-yl]-2-methylpropan-1-one

C15H23N3O — CID 58293892

IUPAC1-[4-[(3-aminophenyl)methyl]piperazin-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCN(Cc2cccc(N)c2)CC1
InChIInChI=1S/C15H23N3O/c1-12(2)15(19)18-8-6-17(7-9-18)11-13-4-3-5-14(16)10-13/h3-5,10,12H,6-9,11,16H2,1-2H3
InChIKeyTWTBNXLQZQLOBY-UHFFFAOYSA-N
MW261.37 g/mol
LogP1.57
Rot. Bonds3

About 1-[4-[(3-aminophenyl)methyl]piperazin-1-yl]-2-methylpropan-1-one

1-[4-[(3-aminophenyl)methyl]piperazin-1-yl]-2-methylpropan-1-one (PubChem CID 58293892) has the molecular formula C15H23N3O and a molecular weight of 261.37 g/mol. Its IUPAC name is 1-[4-[(3-aminophenyl)methyl]piperazin-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[4-[(3-aminophenyl)methyl]piperazin-1-yl]-2-methylpropan-1-one
PubChem CID58293892
Molecular FormulaC15H23N3O
Molecular Weight261.37 g/mol
Exact Mass261.18
IUPAC Name1-[4-[(3-aminophenyl)methyl]piperazin-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCN(Cc2cccc(N)c2)CC1
InChIInChI=1S/C15H23N3O/c1-12(2)15(19)18-8-6-17(7-9-18)11-13-4-3-5-14(16)10-13/h3-5,10,12H,6-9,11,16H2,1-2H3
InChIKeyTWTBNXLQZQLOBY-UHFFFAOYSA-N
XLogP1.57
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-(4-benzylpiperazin-1-yl)-2-methylpropan-1-one;methane;2-methyl-1-piperidin-1-ylpropan-1-one
CID 161283045
2-amino-1-[4-[(3-hydroxyphenyl)methyl]piperazin-1-yl]-3-methylpentan-1-one;dihydrochloride
CID 119873857
1-[4-(3-aminobenzoyl)piperazin-1-yl]-2-methylpropan-1-one;hydrochloride
CID 119686678
ethyl 2-[4-[(3-aminophenyl)methyl]piperazin-1-yl]acetate
CID 22330214
3-amino-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-methylbutan-1-one;dihydrochloride
CID 120502539
3-(azepan-1-ylmethyl)aniline
CID 6484183
(3-aminophenyl)-(4-benzylpiperazin-1-yl)methanone;dihydrochloride
CID 119826758
2-(4-aminophenyl)-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 119832324
3-amino-1-(4-benzylpiperazin-1-yl)-2-methylbutan-1-one;dihydrochloride
CID 120502407
2-hydroxy-1-[4-[(3-hydroxyphenyl)methyl]piperazin-1-yl]-2-phenylethanone
CID 71922355
3-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]aniline
CID 61440176
2-[4-[(3-aminophenyl)methyl]piperazin-1-yl]ethynol
CID 140605270

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3-aminophenyl)methyl]piperazin-1-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[4-[(3-aminophenyl)methyl]piperazin-1-yl]-2-methylpropan-1-one (CID 58293892) is 1-[4-[(3-aminophenyl)methyl]piperazin-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[4-[(3-aminophenyl)methyl]piperazin-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[4-[(3-aminophenyl)methyl]piperazin-1-yl]-2-methylpropan-1-one is CC(C)C(=O)N1CCN(Cc2cccc(N)c2)CC1.
What is the InChIKey of 1-[4-[(3-aminophenyl)methyl]piperazin-1-yl]-2-methylpropan-1-one?
The InChIKey is TWTBNXLQZQLOBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O/c1-12(2)15(19)18-8-6-17(7-9-18)11-13-4-3-5-14(16)10-13/h3-5,10,12H,6-9,11,16H2,1-2H3.
What are the key properties of 1-[4-[(3-aminophenyl)methyl]piperazin-1-yl]-2-methylpropan-1-one?
1-[4-[(3-aminophenyl)methyl]piperazin-1-yl]-2-methylpropan-1-one has a molecular weight of 261.37 g/mol, XLogP of 1.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3-aminophenyl)methyl]piperazin-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 58293892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).