[1-(aminomethyl)-4-methylcyclohexyl]-(4-chloro-3-methoxyphenyl)methanone

C16H22ClNO2 — CID 116604180

IUPAC[1-(aminomethyl)-4-methylcyclohexyl]-(4-chloro-3-methoxyphenyl)methanone
SMILESCOc1cc(C(=O)C2(CN)CCC(C)CC2)ccc1Cl
InChIInChI=1S/C16H22ClNO2/c1-11-5-7-16(10-18,8-6-11)15(19)12-3-4-13(17)14(9-12)20-2/h3-4,9,11H,5-8,10,18H2,1-2H3
InChIKeyDQHSWYFDZHYHTD-UHFFFAOYSA-N
MW295.81 g/mol
LogP3.69
Rot. Bonds4

About [1-(aminomethyl)-4-methylcyclohexyl]-(4-chloro-3-methoxyphenyl)methanone

[1-(aminomethyl)-4-methylcyclohexyl]-(4-chloro-3-methoxyphenyl)methanone (PubChem CID 116604180) has the molecular formula C16H22ClNO2 and a molecular weight of 295.81 g/mol. Its IUPAC name is [1-(aminomethyl)-4-methylcyclohexyl]-(4-chloro-3-methoxyphenyl)methanone.

Molecular Properties

Compound Name[1-(aminomethyl)-4-methylcyclohexyl]-(4-chloro-3-methoxyphenyl)methanone
PubChem CID116604180
Molecular FormulaC16H22ClNO2
Molecular Weight295.81 g/mol
Exact Mass295.13
IUPAC Name[1-(aminomethyl)-4-methylcyclohexyl]-(4-chloro-3-methoxyphenyl)methanone
SMILESCOc1cc(C(=O)C2(CN)CCC(C)CC2)ccc1Cl
InChIInChI=1S/C16H22ClNO2/c1-11-5-7-16(10-18,8-6-11)15(19)12-3-4-13(17)14(9-12)20-2/h3-4,9,11H,5-8,10,18H2,1-2H3
InChIKeyDQHSWYFDZHYHTD-UHFFFAOYSA-N
XLogP3.69
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.81
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[1-(aminomethyl)-4-methylcyclohexyl]-(4-methoxyphenyl)methanone
CID 116604118
1-[1-(aminomethyl)-4-methylcyclohexyl]-2-(5-chloro-2-methoxyphenyl)ethanone
CID 116603995
[1-(aminomethyl)-4-methylcyclohexyl]-naphthalen-2-ylmethanone
CID 116604104
[1-(aminomethyl)-4-methylcyclohexyl]-phenylmethanone
CID 116604093
(4-chloro-3-methoxyphenyl)-[1-(2-methylpropyl)cyclopentyl]methanone
CID 115781751
[1-(aminomethyl)-4-methylcyclohexyl]-(3-fluoro-5-methylphenyl)methanone
CID 116604055
(4-chloro-3-methoxyphenyl)-[1-(dimethylamino)-3-methylcyclohexyl]methanone
CID 79700332
[1-(aminomethyl)-4-methylcyclohexyl]-(3-ethylphenyl)methanone
CID 116604116
(4-chloro-3-methoxyphenyl)-cyclopropylmethanone
CID 79700352
[1-(aminomethyl)-4-methylcyclohexyl]-(3-cyclobutylphenyl)methanone
CID 114607743
[1-(aminomethyl)cyclopropyl]-(5-chloro-2-methoxyphenyl)methanone
CID 116601328
4-amino-1-(4-chloro-3-methoxyphenyl)-2-methylbutan-1-one
CID 116594998

Frequently Asked Questions

What is the IUPAC name of [1-(aminomethyl)-4-methylcyclohexyl]-(4-chloro-3-methoxyphenyl)methanone?
The IUPAC name of [1-(aminomethyl)-4-methylcyclohexyl]-(4-chloro-3-methoxyphenyl)methanone (CID 116604180) is [1-(aminomethyl)-4-methylcyclohexyl]-(4-chloro-3-methoxyphenyl)methanone.
What is the SMILES notation for [1-(aminomethyl)-4-methylcyclohexyl]-(4-chloro-3-methoxyphenyl)methanone?
The canonical SMILES for [1-(aminomethyl)-4-methylcyclohexyl]-(4-chloro-3-methoxyphenyl)methanone is COc1cc(C(=O)C2(CN)CCC(C)CC2)ccc1Cl.
What is the InChIKey of [1-(aminomethyl)-4-methylcyclohexyl]-(4-chloro-3-methoxyphenyl)methanone?
The InChIKey is DQHSWYFDZHYHTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO2/c1-11-5-7-16(10-18,8-6-11)15(19)12-3-4-13(17)14(9-12)20-2/h3-4,9,11H,5-8,10,18H2,1-2H3.
What are the key properties of [1-(aminomethyl)-4-methylcyclohexyl]-(4-chloro-3-methoxyphenyl)methanone?
[1-(aminomethyl)-4-methylcyclohexyl]-(4-chloro-3-methoxyphenyl)methanone has a molecular weight of 295.81 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(aminomethyl)-4-methylcyclohexyl]-(4-chloro-3-methoxyphenyl)methanone is sourced from PubChem (CID 116604180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).