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

C16H23NO2 — CID 116604118

IUPAC[1-(aminomethyl)-4-methylcyclohexyl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)C2(CN)CCC(C)CC2)cc1
InChIInChI=1S/C16H23NO2/c1-12-7-9-16(11-17,10-8-12)15(18)13-3-5-14(19-2)6-4-13/h3-6,12H,7-11,17H2,1-2H3
InChIKeyIMYWQQMVGVLVKT-UHFFFAOYSA-N
MW261.37 g/mol
LogP3.03
Rot. Bonds4

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

[1-(aminomethyl)-4-methylcyclohexyl]-(4-methoxyphenyl)methanone (PubChem CID 116604118) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is [1-(aminomethyl)-4-methylcyclohexyl]-(4-methoxyphenyl)methanone.

Molecular Properties

Compound Name[1-(aminomethyl)-4-methylcyclohexyl]-(4-methoxyphenyl)methanone
PubChem CID116604118
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Name[1-(aminomethyl)-4-methylcyclohexyl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)C2(CN)CCC(C)CC2)cc1
InChIInChI=1S/C16H23NO2/c1-12-7-9-16(11-17,10-8-12)15(18)13-3-5-14(19-2)6-4-13/h3-6,12H,7-11,17H2,1-2H3
InChIKeyIMYWQQMVGVLVKT-UHFFFAOYSA-N
XLogP3.03
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [1-(aminomethyl)-4-methylcyclohexyl]-(4-methoxyphenyl)methanone?
The IUPAC name of [1-(aminomethyl)-4-methylcyclohexyl]-(4-methoxyphenyl)methanone (CID 116604118) is [1-(aminomethyl)-4-methylcyclohexyl]-(4-methoxyphenyl)methanone.
What is the SMILES notation for [1-(aminomethyl)-4-methylcyclohexyl]-(4-methoxyphenyl)methanone?
The canonical SMILES for [1-(aminomethyl)-4-methylcyclohexyl]-(4-methoxyphenyl)methanone is COc1ccc(C(=O)C2(CN)CCC(C)CC2)cc1.
What is the InChIKey of [1-(aminomethyl)-4-methylcyclohexyl]-(4-methoxyphenyl)methanone?
The InChIKey is IMYWQQMVGVLVKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-12-7-9-16(11-17,10-8-12)15(18)13-3-5-14(19-2)6-4-13/h3-6,12H,7-11,17H2,1-2H3.
What are the key properties of [1-(aminomethyl)-4-methylcyclohexyl]-(4-methoxyphenyl)methanone?
[1-(aminomethyl)-4-methylcyclohexyl]-(4-methoxyphenyl)methanone has a molecular weight of 261.37 g/mol, XLogP of 3.03, 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-methoxyphenyl)methanone is sourced from PubChem (CID 116604118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).