1-[1-(aminomethyl)-4-methylcyclohexyl]-2-(4-fluoro-2-methylphenyl)ethanone

C17H24FNO — CID 114350504

IUPAC1-[1-(aminomethyl)-4-methylcyclohexyl]-2-(4-fluoro-2-methylphenyl)ethanone
SMILESCc1cc(F)ccc1CC(=O)C1(CN)CCC(C)CC1
InChIInChI=1S/C17H24FNO/c1-12-5-7-17(11-19,8-6-12)16(20)10-14-3-4-15(18)9-13(14)2/h3-4,9,12H,5-8,10-11,19H2,1-2H3
InChIKeyNAGQVDDYJYCUNS-UHFFFAOYSA-N
MW277.38 g/mol
LogP3.40
Rot. Bonds4

About 1-[1-(aminomethyl)-4-methylcyclohexyl]-2-(4-fluoro-2-methylphenyl)ethanone

1-[1-(aminomethyl)-4-methylcyclohexyl]-2-(4-fluoro-2-methylphenyl)ethanone (PubChem CID 114350504) has the molecular formula C17H24FNO and a molecular weight of 277.38 g/mol. Its IUPAC name is 1-[1-(aminomethyl)-4-methylcyclohexyl]-2-(4-fluoro-2-methylphenyl)ethanone.

Molecular Properties

Compound Name1-[1-(aminomethyl)-4-methylcyclohexyl]-2-(4-fluoro-2-methylphenyl)ethanone
PubChem CID114350504
Molecular FormulaC17H24FNO
Molecular Weight277.38 g/mol
Exact Mass277.18
IUPAC Name1-[1-(aminomethyl)-4-methylcyclohexyl]-2-(4-fluoro-2-methylphenyl)ethanone
SMILESCc1cc(F)ccc1CC(=O)C1(CN)CCC(C)CC1
InChIInChI=1S/C17H24FNO/c1-12-5-7-17(11-19,8-6-12)16(20)10-14-3-4-15(18)9-13(14)2/h3-4,9,12H,5-8,10-11,19H2,1-2H3
InChIKeyNAGQVDDYJYCUNS-UHFFFAOYSA-N
XLogP3.40
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.38
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[1-(aminomethyl)cyclopentyl]-2-(4-fluoro-2-methylphenyl)ethanone
CID 114350494
1-[1-(aminomethyl)-4-methylcyclohexyl]-2-(2-bromo-4-fluorophenyl)ethanone
CID 116604035
1-[1-(aminomethyl)-4-methylcyclohexyl]-2-(2-bromo-5-fluorophenyl)ethanone
CID 116604069
1-[1-(aminomethyl)cyclohexyl]-3-(4-fluoro-2-methylphenyl)propan-2-one
CID 114350536
[1-(aminomethyl)-4-methylcyclohexyl]-(3-fluoro-5-methylphenyl)methanone
CID 116604055
[1-[(4-fluoro-2-methylphenyl)methyl]-3-methylcyclopentyl]methanamine
CID 114349747
1-[1-(aminomethyl)-4-methylcyclohexyl]-2-(5-chloro-2-methoxyphenyl)ethanone
CID 116603995
2-(2,4-difluorophenyl)-1-[1-(dimethylamino)-4-methylcyclohexyl]ethanone
CID 79062774
1-[1-(aminomethyl)cycloheptyl]-2-(2-chloro-4-fluorophenyl)ethanone
CID 116602151
1-[1-(dimethylamino)cyclopentyl]-2-(4-fluoro-2-methylphenyl)ethanone
CID 114347290
1-cyclopropyl-2-(4-fluoro-2-methylphenyl)ethanone
CID 114347164
[1-[(4-fluoro-2-methylphenyl)methylamino]-4-methylcyclohexyl]methanol
CID 55087122

Frequently Asked Questions

What is the IUPAC name of 1-[1-(aminomethyl)-4-methylcyclohexyl]-2-(4-fluoro-2-methylphenyl)ethanone?
The IUPAC name of 1-[1-(aminomethyl)-4-methylcyclohexyl]-2-(4-fluoro-2-methylphenyl)ethanone (CID 114350504) is 1-[1-(aminomethyl)-4-methylcyclohexyl]-2-(4-fluoro-2-methylphenyl)ethanone.
What is the SMILES notation for 1-[1-(aminomethyl)-4-methylcyclohexyl]-2-(4-fluoro-2-methylphenyl)ethanone?
The canonical SMILES for 1-[1-(aminomethyl)-4-methylcyclohexyl]-2-(4-fluoro-2-methylphenyl)ethanone is Cc1cc(F)ccc1CC(=O)C1(CN)CCC(C)CC1.
What is the InChIKey of 1-[1-(aminomethyl)-4-methylcyclohexyl]-2-(4-fluoro-2-methylphenyl)ethanone?
The InChIKey is NAGQVDDYJYCUNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24FNO/c1-12-5-7-17(11-19,8-6-12)16(20)10-14-3-4-15(18)9-13(14)2/h3-4,9,12H,5-8,10-11,19H2,1-2H3.
What are the key properties of 1-[1-(aminomethyl)-4-methylcyclohexyl]-2-(4-fluoro-2-methylphenyl)ethanone?
1-[1-(aminomethyl)-4-methylcyclohexyl]-2-(4-fluoro-2-methylphenyl)ethanone has a molecular weight of 277.38 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(aminomethyl)-4-methylcyclohexyl]-2-(4-fluoro-2-methylphenyl)ethanone is sourced from PubChem (CID 114350504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).