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

C14H21N3O — CID 936774

IUPAC1-[4-(4-aminophenyl)piperazin-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCN(c2ccc(N)cc2)CC1
InChIInChI=1S/C14H21N3O/c1-11(2)14(18)17-9-7-16(8-10-17)13-5-3-12(15)4-6-13/h3-6,11H,7-10,15H2,1-2H3
InChIKeyWYNNHGYMGNNUFV-UHFFFAOYSA-N
MW247.34 g/mol
LogP1.57
Rot. Bonds2

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

1-[4-(4-aminophenyl)piperazin-1-yl]-2-methylpropan-1-one (PubChem CID 936774) has the molecular formula C14H21N3O and a molecular weight of 247.34 g/mol. Its IUPAC name is 1-[4-(4-aminophenyl)piperazin-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[4-(4-aminophenyl)piperazin-1-yl]-2-methylpropan-1-one
PubChem CID936774
Molecular FormulaC14H21N3O
Molecular Weight247.34 g/mol
Exact Mass247.17
IUPAC Name1-[4-(4-aminophenyl)piperazin-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCN(c2ccc(N)cc2)CC1
InChIInChI=1S/C14H21N3O/c1-11(2)14(18)17-9-7-16(8-10-17)13-5-3-12(15)4-6-13/h3-6,11H,7-10,15H2,1-2H3
InChIKeyWYNNHGYMGNNUFV-UHFFFAOYSA-N
XLogP1.57
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-[4-(3-amino-4-chlorophenyl)piperazin-1-yl]-2-methylpropan-1-one
CID 82533970
2-methyl-N-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]propanamide
CID 772363
methyl 4-(4-aminophenyl)piperazine-1-carboxylate
CID 43461605
1-[4-(4-azidophenyl)piperazin-1-yl]-2-methylpropan-1-one
CID 151966929
2-amino-1-[4-(4-hydroxyphenyl)piperazin-1-yl]propan-1-one
CID 54868636
(2R)-2-amino-1-[4-(4-hydroxyphenyl)piperazin-1-yl]propan-1-one;dihydrochloride
CID 119826928
1-[4-(3-chloro-4-hydroxyphenyl)piperazin-1-yl]-2-methylpropan-1-one
CID 137429725
N-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]benzamide
CID 1055949
(2R)-2-amino-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one;dihydrochloride
CID 119827512
1-[4-(4-aminophenyl)piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 43461583
4-chloro-N-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]benzamide
CID 1055951
(2R)-2-amino-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one
CID 97341723

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-aminophenyl)piperazin-1-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[4-(4-aminophenyl)piperazin-1-yl]-2-methylpropan-1-one (CID 936774) is 1-[4-(4-aminophenyl)piperazin-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[4-(4-aminophenyl)piperazin-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[4-(4-aminophenyl)piperazin-1-yl]-2-methylpropan-1-one is CC(C)C(=O)N1CCN(c2ccc(N)cc2)CC1.
What is the InChIKey of 1-[4-(4-aminophenyl)piperazin-1-yl]-2-methylpropan-1-one?
The InChIKey is WYNNHGYMGNNUFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O/c1-11(2)14(18)17-9-7-16(8-10-17)13-5-3-12(15)4-6-13/h3-6,11H,7-10,15H2,1-2H3.
What are the key properties of 1-[4-(4-aminophenyl)piperazin-1-yl]-2-methylpropan-1-one?
1-[4-(4-aminophenyl)piperazin-1-yl]-2-methylpropan-1-one has a molecular weight of 247.34 g/mol, XLogP of 1.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-aminophenyl)piperazin-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 936774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).