1-[1-(aminomethyl)-4-methylcyclohexyl]-2-(5-chloro-2-methoxyphenyl)ethanone

C17H24ClNO2 — CID 116603995

IUPAC1-[1-(aminomethyl)-4-methylcyclohexyl]-2-(5-chloro-2-methoxyphenyl)ethanone
SMILESCOc1ccc(Cl)cc1CC(=O)C1(CN)CCC(C)CC1
InChIInChI=1S/C17H24ClNO2/c1-12-5-7-17(11-19,8-6-12)16(20)10-13-9-14(18)3-4-15(13)21-2/h3-4,9,12H,5-8,10-11,19H2,1-2H3
InChIKeyKQPYSSDJVBVHRS-UHFFFAOYSA-N
MW309.84 g/mol
LogP3.62
Rot. Bonds5

About 1-[1-(aminomethyl)-4-methylcyclohexyl]-2-(5-chloro-2-methoxyphenyl)ethanone

1-[1-(aminomethyl)-4-methylcyclohexyl]-2-(5-chloro-2-methoxyphenyl)ethanone (PubChem CID 116603995) has the molecular formula C17H24ClNO2 and a molecular weight of 309.84 g/mol. Its IUPAC name is 1-[1-(aminomethyl)-4-methylcyclohexyl]-2-(5-chloro-2-methoxyphenyl)ethanone.

Molecular Properties

Compound Name1-[1-(aminomethyl)-4-methylcyclohexyl]-2-(5-chloro-2-methoxyphenyl)ethanone
PubChem CID116603995
Molecular FormulaC17H24ClNO2
Molecular Weight309.84 g/mol
Exact Mass309.15
IUPAC Name1-[1-(aminomethyl)-4-methylcyclohexyl]-2-(5-chloro-2-methoxyphenyl)ethanone
SMILESCOc1ccc(Cl)cc1CC(=O)C1(CN)CCC(C)CC1
InChIInChI=1S/C17H24ClNO2/c1-12-5-7-17(11-19,8-6-12)16(20)10-13-9-14(18)3-4-15(13)21-2/h3-4,9,12H,5-8,10-11,19H2,1-2H3
InChIKeyKQPYSSDJVBVHRS-UHFFFAOYSA-N
XLogP3.62
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.84
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1-aminocyclopropyl)-2-(5-chloro-2-methoxyphenyl)ethanone
CID 116576466
[1-(aminomethyl)-4-methylcyclohexyl]-(4-chloro-3-methoxyphenyl)methanone
CID 116604180
2-(5-chloro-2-methoxyphenyl)-1-(4-methylpiperidin-1-yl)ethanone
CID 110767238
1-[1-(aminomethyl)-4-methylcyclohexyl]-2-(2-bromo-5-fluorophenyl)ethanone
CID 116604069
2-(5-chloro-2-methoxyphenyl)-1-[1-(dimethylamino)cyclopentyl]ethanone
CID 79067216
[1-[(5-chloro-2-methoxyphenyl)methylamino]-4-methylcyclohexyl]methanol
CID 62552157
1-[1-(aminomethyl)-4-methylcyclohexyl]-2-(2-bromo-4-fluorophenyl)ethanone
CID 116604035
2-(5-chloro-2-methoxyphenyl)-N-cyclopentyloxyacetamide
CID 83202101
1-[(5-chloro-2-methoxyphenyl)methyl]-2,4-dimethylcyclohexan-1-ol
CID 65153588
1-[[(5-chloro-2-methoxyphenyl)methylamino]methyl]cyclopropane-1-carboxylic acid
CID 115242903
[1-(aminomethyl)cyclopropyl]-(5-chloro-2-methoxyphenyl)methanone
CID 116601328
2-(5-chloro-2-methoxyphenyl)-N-[(1S,2S)-2-methylcyclohexyl]acetamide
CID 9084409

Frequently Asked Questions

What is the IUPAC name of 1-[1-(aminomethyl)-4-methylcyclohexyl]-2-(5-chloro-2-methoxyphenyl)ethanone?
The IUPAC name of 1-[1-(aminomethyl)-4-methylcyclohexyl]-2-(5-chloro-2-methoxyphenyl)ethanone (CID 116603995) is 1-[1-(aminomethyl)-4-methylcyclohexyl]-2-(5-chloro-2-methoxyphenyl)ethanone.
What is the SMILES notation for 1-[1-(aminomethyl)-4-methylcyclohexyl]-2-(5-chloro-2-methoxyphenyl)ethanone?
The canonical SMILES for 1-[1-(aminomethyl)-4-methylcyclohexyl]-2-(5-chloro-2-methoxyphenyl)ethanone is COc1ccc(Cl)cc1CC(=O)C1(CN)CCC(C)CC1.
What is the InChIKey of 1-[1-(aminomethyl)-4-methylcyclohexyl]-2-(5-chloro-2-methoxyphenyl)ethanone?
The InChIKey is KQPYSSDJVBVHRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClNO2/c1-12-5-7-17(11-19,8-6-12)16(20)10-13-9-14(18)3-4-15(13)21-2/h3-4,9,12H,5-8,10-11,19H2,1-2H3.
What are the key properties of 1-[1-(aminomethyl)-4-methylcyclohexyl]-2-(5-chloro-2-methoxyphenyl)ethanone?
1-[1-(aminomethyl)-4-methylcyclohexyl]-2-(5-chloro-2-methoxyphenyl)ethanone has a molecular weight of 309.84 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(aminomethyl)-4-methylcyclohexyl]-2-(5-chloro-2-methoxyphenyl)ethanone is sourced from PubChem (CID 116603995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).