1-(3-amino-2-methylphenyl)-2-(3-chloro-4-pyridinyl)ethanone

C14H13ClN2O — CID 116604299

IUPAC1-(3-amino-2-methylphenyl)-2-(3-chloro-4-pyridinyl)ethanone
SMILESCc1c(N)cccc1C(=O)Cc1ccncc1Cl
InChIInChI=1S/C14H13ClN2O/c1-9-11(3-2-4-13(9)16)14(18)7-10-5-6-17-8-12(10)15/h2-6,8H,7,16H2,1H3
InChIKeyKMLHARWQBFMMTO-UHFFFAOYSA-N
MW260.72 g/mol
LogP3.05
Rot. Bonds3

About 1-(3-amino-2-methylphenyl)-2-(3-chloro-4-pyridinyl)ethanone

1-(3-amino-2-methylphenyl)-2-(3-chloro-4-pyridinyl)ethanone (PubChem CID 116604299) has the molecular formula C14H13ClN2O and a molecular weight of 260.72 g/mol. Its IUPAC name is 1-(3-amino-2-methylphenyl)-2-(3-chloro-4-pyridinyl)ethanone.

Molecular Properties

Compound Name1-(3-amino-2-methylphenyl)-2-(3-chloro-4-pyridinyl)ethanone
PubChem CID116604299
Molecular FormulaC14H13ClN2O
Molecular Weight260.72 g/mol
Exact Mass260.07
IUPAC Name1-(3-amino-2-methylphenyl)-2-(3-chloro-4-pyridinyl)ethanone
SMILESCc1c(N)cccc1C(=O)Cc1ccncc1Cl
InChIInChI=1S/C14H13ClN2O/c1-9-11(3-2-4-13(9)16)14(18)7-10-5-6-17-8-12(10)15/h2-6,8H,7,16H2,1H3
InChIKeyKMLHARWQBFMMTO-UHFFFAOYSA-N
XLogP3.05
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.72
LogP ≤ 53.05
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-(3-bromo-2-methylphenyl)-2-(3-chloro-4-pyridinyl)ethanone
CID 112655349
1-(2-chloro-3-methylphenyl)-2-(3-chloro-4-pyridinyl)ethanone
CID 112655327
2-(3-chloro-4-pyridinyl)-1-(2-ethoxyphenyl)ethanone
CID 115533419
1-(3-chloro-4-pyridinyl)-2-(2,6-dimethylphenyl)ethanone
CID 105123580
1-(3-amino-2-methylphenyl)-2-(5-bromo-3-pyridinyl)ethanone
CID 116604481
1-(4-chloro-2,5-difluorophenyl)-2-(3-chloro-4-pyridinyl)ethanone
CID 112655306
2-(3-chloro-4-pyridinyl)-1-(2,3,4-trifluorophenyl)ethanone
CID 112655384
3-[(3-chloro-4-pyridinyl)methoxy]-2-methylbenzoic acid
CID 82826328
2-[2-(3-methyl-4-pyridinyl)acetyl]benzoic acid
CID 148915032
1-(2-bromofuran-3-yl)-2-(3-chloro-4-pyridinyl)ethanone
CID 106854794
1-(4-bromo-3,5-dimethylphenyl)-2-(3-chloro-4-pyridinyl)ethanone
CID 114329680
1-(3-chloro-4-pyridinyl)-3-methylbutan-2-one
CID 64989470

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-2-methylphenyl)-2-(3-chloro-4-pyridinyl)ethanone?
The IUPAC name of 1-(3-amino-2-methylphenyl)-2-(3-chloro-4-pyridinyl)ethanone (CID 116604299) is 1-(3-amino-2-methylphenyl)-2-(3-chloro-4-pyridinyl)ethanone.
What is the SMILES notation for 1-(3-amino-2-methylphenyl)-2-(3-chloro-4-pyridinyl)ethanone?
The canonical SMILES for 1-(3-amino-2-methylphenyl)-2-(3-chloro-4-pyridinyl)ethanone is Cc1c(N)cccc1C(=O)Cc1ccncc1Cl.
What is the InChIKey of 1-(3-amino-2-methylphenyl)-2-(3-chloro-4-pyridinyl)ethanone?
The InChIKey is KMLHARWQBFMMTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O/c1-9-11(3-2-4-13(9)16)14(18)7-10-5-6-17-8-12(10)15/h2-6,8H,7,16H2,1H3.
What are the key properties of 1-(3-amino-2-methylphenyl)-2-(3-chloro-4-pyridinyl)ethanone?
1-(3-amino-2-methylphenyl)-2-(3-chloro-4-pyridinyl)ethanone has a molecular weight of 260.72 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-2-methylphenyl)-2-(3-chloro-4-pyridinyl)ethanone is sourced from PubChem (CID 116604299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).