1-[1-(aminomethyl)-4-methylcyclohexyl]butan-1-one

C12H23NO — CID 116604029

IUPAC1-[1-(aminomethyl)-4-methylcyclohexyl]butan-1-one
SMILESCCCC(=O)C1(CN)CCC(C)CC1
InChIInChI=1S/C12H23NO/c1-3-4-11(14)12(9-13)7-5-10(2)6-8-12/h10H,3-9,13H2,1-2H3
InChIKeyZEZULTJKZVEEIJ-UHFFFAOYSA-N
MW197.32 g/mol
LogP2.51
Rot. Bonds4

About 1-[1-(aminomethyl)-4-methylcyclohexyl]butan-1-one

1-[1-(aminomethyl)-4-methylcyclohexyl]butan-1-one (PubChem CID 116604029) has the molecular formula C12H23NO and a molecular weight of 197.32 g/mol. Its IUPAC name is 1-[1-(aminomethyl)-4-methylcyclohexyl]butan-1-one.

Molecular Properties

Compound Name1-[1-(aminomethyl)-4-methylcyclohexyl]butan-1-one
PubChem CID116604029
Molecular FormulaC12H23NO
Molecular Weight197.32 g/mol
Exact Mass197.18
IUPAC Name1-[1-(aminomethyl)-4-methylcyclohexyl]butan-1-one
SMILESCCCC(=O)C1(CN)CCC(C)CC1
InChIInChI=1S/C12H23NO/c1-3-4-11(14)12(9-13)7-5-10(2)6-8-12/h10H,3-9,13H2,1-2H3
InChIKeyZEZULTJKZVEEIJ-UHFFFAOYSA-N
XLogP2.51
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.32
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

10-Aminocamphor
CID 54216357
1-Amino-3-cyclohexylpropan-2-one
CID 65179628
3-(Aminomethyl)-3,5,5-trimethylcyclohexanone
CID 238241
3-(Aminomethyl)-1-(3,3-difluorocyclohexyl)-5-methylhexan-2-one
CID 114225592
1-[1-(Aminomethyl)cyclohexyl]-2-(3,3-difluorocyclopentyl)ethanone
CID 114225595
1-[1-(Aminomethyl)cyclopentyl]-2-(3,3-difluorocyclohexyl)ethanone
CID 114225596
1-[1-(Aminomethyl)cyclohexyl]-5,5,5-trifluoropentan-1-one
CID 116600702
1-[1-(Aminomethyl)cyclohexyl]-4,4,4-trifluorobutan-1-one
CID 116600753
1-[1-(Aminomethyl)-4-methylcyclohexyl]-5,5,5-trifluoropentan-1-one
CID 116604152
1-[1-(Aminomethyl)-4-methylcyclohexyl]-4,4,4-trifluorobutan-1-one
CID 116604203
2-Amino-1-cyclohexyl-3,3-dimethylbutan-1-one;hydrochloride
CID 9942745
2-Amino-1-cyclohexyl-3,3-dimethylbutan-1-one
CID 9942746

Frequently Asked Questions

What is the IUPAC name of 1-[1-(aminomethyl)-4-methylcyclohexyl]butan-1-one?
The IUPAC name of 1-[1-(aminomethyl)-4-methylcyclohexyl]butan-1-one (CID 116604029) is 1-[1-(aminomethyl)-4-methylcyclohexyl]butan-1-one.
What is the SMILES notation for 1-[1-(aminomethyl)-4-methylcyclohexyl]butan-1-one?
The canonical SMILES for 1-[1-(aminomethyl)-4-methylcyclohexyl]butan-1-one is CCCC(=O)C1(CN)CCC(C)CC1.
What is the InChIKey of 1-[1-(aminomethyl)-4-methylcyclohexyl]butan-1-one?
The InChIKey is ZEZULTJKZVEEIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO/c1-3-4-11(14)12(9-13)7-5-10(2)6-8-12/h10H,3-9,13H2,1-2H3.
What are the key properties of 1-[1-(aminomethyl)-4-methylcyclohexyl]butan-1-one?
1-[1-(aminomethyl)-4-methylcyclohexyl]butan-1-one has a molecular weight of 197.32 g/mol, XLogP of 2.51, 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]butan-1-one is sourced from PubChem (CID 116604029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).