(2-amino-3-chloro-5-methylphenyl)-piperazin-1-ylmethanone

C12H16ClN3O — CID 82511892

IUPAC(2-amino-3-chloro-5-methylphenyl)-piperazin-1-ylmethanone
SMILESCc1cc(Cl)c(N)c(C(=O)N2CCNCC2)c1
InChIInChI=1S/C12H16ClN3O/c1-8-6-9(11(14)10(13)7-8)12(17)16-4-2-15-3-5-16/h6-7,15H,2-5,14H2,1H3
InChIKeyVTRNGSCJDNQZAY-UHFFFAOYSA-N
MW253.73 g/mol
LogP1.28
Rot. Bonds1

About (2-amino-3-chloro-5-methylphenyl)-piperazin-1-ylmethanone

(2-amino-3-chloro-5-methylphenyl)-piperazin-1-ylmethanone (PubChem CID 82511892) has the molecular formula C12H16ClN3O and a molecular weight of 253.73 g/mol. Its IUPAC name is (2-amino-3-chloro-5-methylphenyl)-piperazin-1-ylmethanone.

Molecular Properties

Compound Name(2-amino-3-chloro-5-methylphenyl)-piperazin-1-ylmethanone
PubChem CID82511892
Molecular FormulaC12H16ClN3O
Molecular Weight253.73 g/mol
Exact Mass253.10
IUPAC Name(2-amino-3-chloro-5-methylphenyl)-piperazin-1-ylmethanone
SMILESCc1cc(Cl)c(N)c(C(=O)N2CCNCC2)c1
InChIInChI=1S/C12H16ClN3O/c1-8-6-9(11(14)10(13)7-8)12(17)16-4-2-15-3-5-16/h6-7,15H,2-5,14H2,1H3
InChIKeyVTRNGSCJDNQZAY-UHFFFAOYSA-N
XLogP1.28
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-amino-2-chlorophenyl)-piperazin-1-ylmethanone;dihydrochloride
CID 155098558
(2-fluoro-5-methylphenyl)-piperazin-1-ylmethanone
CID 62514775
1,4-diazepan-1-yl-(2,5-dimethylphenyl)methanone
CID 18071803
(4-bromo-2-methylphenyl)-piperazin-1-ylmethanone
CID 43629489
(2-chloro-5-sulfanylphenyl)-piperazin-1-ylmethanone
CID 107023902
(2,5-dichlorothiophen-3-yl)-piperazin-1-ylmethanone
CID 103629624
(5-chloro-2-fluorophenyl)-piperazin-1-ylmethanone
CID 16769233
(4-methyl-1H-pyrrol-3-yl)-piperazin-1-ylmethanone;hydrochloride
CID 131160128
(4-hydroxy-2,6-dimethylphenyl)-piperazin-1-ylmethanone
CID 82266519
2-(piperazine-1-carbonyl)benzoyl chloride
CID 82511837
1,4-diazepan-1-yl-(2-methoxy-5-methylphenyl)methanone
CID 62504199
(5-amino-2,4-difluorophenyl)-piperazin-1-ylmethanone
CID 82511462

Frequently Asked Questions

What is the IUPAC name of (2-amino-3-chloro-5-methylphenyl)-piperazin-1-ylmethanone?
The IUPAC name of (2-amino-3-chloro-5-methylphenyl)-piperazin-1-ylmethanone (CID 82511892) is (2-amino-3-chloro-5-methylphenyl)-piperazin-1-ylmethanone.
What is the SMILES notation for (2-amino-3-chloro-5-methylphenyl)-piperazin-1-ylmethanone?
The canonical SMILES for (2-amino-3-chloro-5-methylphenyl)-piperazin-1-ylmethanone is Cc1cc(Cl)c(N)c(C(=O)N2CCNCC2)c1.
What is the InChIKey of (2-amino-3-chloro-5-methylphenyl)-piperazin-1-ylmethanone?
The InChIKey is VTRNGSCJDNQZAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O/c1-8-6-9(11(14)10(13)7-8)12(17)16-4-2-15-3-5-16/h6-7,15H,2-5,14H2,1H3.
What are the key properties of (2-amino-3-chloro-5-methylphenyl)-piperazin-1-ylmethanone?
(2-amino-3-chloro-5-methylphenyl)-piperazin-1-ylmethanone has a molecular weight of 253.73 g/mol, XLogP of 1.28, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-3-chloro-5-methylphenyl)-piperazin-1-ylmethanone is sourced from PubChem (CID 82511892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).