(3-amino-4-chlorophenyl)-[4-(2-methylpropyl)piperazin-1-yl]methanone

C15H22ClN3O — CID 60963176

IUPAC(3-amino-4-chlorophenyl)-[4-(2-methylpropyl)piperazin-1-yl]methanone
SMILESCC(C)CN1CCN(C(=O)c2ccc(Cl)c(N)c2)CC1
InChIInChI=1S/C15H22ClN3O/c1-11(2)10-18-5-7-19(8-6-18)15(20)12-3-4-13(16)14(17)9-12/h3-4,9,11H,5-8,10,17H2,1-2H3
InChIKeyKKLHLYARGDUKDG-UHFFFAOYSA-N
MW295.81 g/mol
LogP2.34
Rot. Bonds3

About (3-amino-4-chlorophenyl)-[4-(2-methylpropyl)piperazin-1-yl]methanone

(3-amino-4-chlorophenyl)-[4-(2-methylpropyl)piperazin-1-yl]methanone (PubChem CID 60963176) has the molecular formula C15H22ClN3O and a molecular weight of 295.81 g/mol. Its IUPAC name is (3-amino-4-chlorophenyl)-[4-(2-methylpropyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-amino-4-chlorophenyl)-[4-(2-methylpropyl)piperazin-1-yl]methanone
PubChem CID60963176
Molecular FormulaC15H22ClN3O
Molecular Weight295.81 g/mol
Exact Mass295.15
IUPAC Name(3-amino-4-chlorophenyl)-[4-(2-methylpropyl)piperazin-1-yl]methanone
SMILESCC(C)CN1CCN(C(=O)c2ccc(Cl)c(N)c2)CC1
InChIInChI=1S/C15H22ClN3O/c1-11(2)10-18-5-7-19(8-6-18)15(20)12-3-4-13(16)14(17)9-12/h3-4,9,11H,5-8,10,17H2,1-2H3
InChIKeyKKLHLYARGDUKDG-UHFFFAOYSA-N
XLogP2.34
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.81
LogP ≤ 52.34
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

3-[4-(3-amino-4-chlorobenzoyl)piperazin-1-yl]propanenitrile
CID 115347996
(4-hydroxyphenyl)-[4-(2-methylpropyl)piperazin-1-yl]methanone
CID 4740722
(3-amino-4-chlorophenyl)-(4-ethylpiperidin-1-yl)methanone
CID 54905693
[4-(aminomethyl)phenyl]-[4-(2-methylpropyl)piperazin-1-yl]methanone;dihydrochloride
CID 119831579
(2-chloro-5-methylsulfanylphenyl)-[4-(2-methylpropyl)piperazin-1-yl]methanone
CID 112765531
(3-amino-4-chlorophenyl)-[4-(hydroxymethyl)piperidin-1-yl]methanone
CID 43133119
1H-indol-5-yl-[4-(2-methylpropyl)piperazin-1-yl]methanone
CID 63717494
(2-amino-5-hydroxyphenyl)-[4-(2-methylpropyl)piperazin-1-yl]methanone
CID 107074618
(3-bromo-4-methoxyphenyl)-[4-(2-methylpropyl)piperazin-1-yl]methanone
CID 60682587
2,3-dihydro-1H-inden-5-yl-[4-(2-hydroxypropyl)piperazin-1-yl]methanone
CID 56779852
(3-amino-4-chlorophenyl)-[4-(2-hydroxyethoxy)piperidin-1-yl]methanone
CID 82696199
(2,5-dichlorophenyl)-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]methanone
CID 95337497

Frequently Asked Questions

What is the IUPAC name of (3-amino-4-chlorophenyl)-[4-(2-methylpropyl)piperazin-1-yl]methanone?
The IUPAC name of (3-amino-4-chlorophenyl)-[4-(2-methylpropyl)piperazin-1-yl]methanone (CID 60963176) is (3-amino-4-chlorophenyl)-[4-(2-methylpropyl)piperazin-1-yl]methanone.
What is the SMILES notation for (3-amino-4-chlorophenyl)-[4-(2-methylpropyl)piperazin-1-yl]methanone?
The canonical SMILES for (3-amino-4-chlorophenyl)-[4-(2-methylpropyl)piperazin-1-yl]methanone is CC(C)CN1CCN(C(=O)c2ccc(Cl)c(N)c2)CC1.
What is the InChIKey of (3-amino-4-chlorophenyl)-[4-(2-methylpropyl)piperazin-1-yl]methanone?
The InChIKey is KKLHLYARGDUKDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClN3O/c1-11(2)10-18-5-7-19(8-6-18)15(20)12-3-4-13(16)14(17)9-12/h3-4,9,11H,5-8,10,17H2,1-2H3.
What are the key properties of (3-amino-4-chlorophenyl)-[4-(2-methylpropyl)piperazin-1-yl]methanone?
(3-amino-4-chlorophenyl)-[4-(2-methylpropyl)piperazin-1-yl]methanone has a molecular weight of 295.81 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-4-chlorophenyl)-[4-(2-methylpropyl)piperazin-1-yl]methanone is sourced from PubChem (CID 60963176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).