1-[4-(aminomethyl)-4-ethyl-1-methylcyclohexyl]propan-1-one

C13H25NO — CID 143342094

IUPAC1-[4-(aminomethyl)-4-ethyl-1-methylcyclohexyl]propan-1-one
SMILESCCC(=O)C1(C)CCC(CC)(CN)CC1
InChIInChI=1S/C13H25NO/c1-4-11(15)12(3)6-8-13(5-2,10-14)9-7-12/h4-10,14H2,1-3H3
InChIKeyWNFSDUWKWDYKQV-UHFFFAOYSA-N
MW211.35 g/mol
LogP2.90
Rot. Bonds4

About 1-[4-(aminomethyl)-4-ethyl-1-methylcyclohexyl]propan-1-one

1-[4-(aminomethyl)-4-ethyl-1-methylcyclohexyl]propan-1-one (PubChem CID 143342094) has the molecular formula C13H25NO and a molecular weight of 211.35 g/mol. Its IUPAC name is 1-[4-(aminomethyl)-4-ethyl-1-methylcyclohexyl]propan-1-one.

Molecular Properties

Compound Name1-[4-(aminomethyl)-4-ethyl-1-methylcyclohexyl]propan-1-one
PubChem CID143342094
Molecular FormulaC13H25NO
Molecular Weight211.35 g/mol
Exact Mass211.19
IUPAC Name1-[4-(aminomethyl)-4-ethyl-1-methylcyclohexyl]propan-1-one
SMILESCCC(=O)C1(C)CCC(CC)(CN)CC1
InChIInChI=1S/C13H25NO/c1-4-11(15)12(3)6-8-13(5-2,10-14)9-7-12/h4-10,14H2,1-3H3
InChIKeyWNFSDUWKWDYKQV-UHFFFAOYSA-N
XLogP2.90
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.35
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4,4-diethyl-1-methylcyclohexane-1-carboxylic acid
CID 167456662
1-[4-(aminomethyl)-4-ethylpiperidin-1-yl]ethanone;ethane
CID 145315746
[2-[1-(aminomethyl)-3,3-diethylcyclopentyl]acetyl] 2-[1-(aminomethyl)-3,3-dimethylcyclopentyl]acetate
CID 90869255
(1-ethylcyclooctyl)methanamine
CID 80604065
1-[1-(aminomethyl)cyclobutyl]propan-1-one
CID 116600219
1-[1-(aminomethyl)cyclopentyl]propan-1-one
CID 116600810
2-(1-ethylcyclopropyl)acetamide
CID 67691253
2-[1-(aminomethyl)-4,4-dimethylcyclohexyl]acetic acid
CID 10776157
1-(1-propanoylcyclopropyl)propan-1-one
CID 5243904
2-amino-1-(1,4-dimethylcyclohexyl)ethanone
CID 70477833
3-(aminomethyl)-3-ethylcyclobutan-1-one
CID 115011153
methyl 2-[1-(aminomethyl)-4,4-dimethylcyclohexyl]acetate
CID 66098304

Frequently Asked Questions

What is the IUPAC name of 1-[4-(aminomethyl)-4-ethyl-1-methylcyclohexyl]propan-1-one?
The IUPAC name of 1-[4-(aminomethyl)-4-ethyl-1-methylcyclohexyl]propan-1-one (CID 143342094) is 1-[4-(aminomethyl)-4-ethyl-1-methylcyclohexyl]propan-1-one.
What is the SMILES notation for 1-[4-(aminomethyl)-4-ethyl-1-methylcyclohexyl]propan-1-one?
The canonical SMILES for 1-[4-(aminomethyl)-4-ethyl-1-methylcyclohexyl]propan-1-one is CCC(=O)C1(C)CCC(CC)(CN)CC1.
What is the InChIKey of 1-[4-(aminomethyl)-4-ethyl-1-methylcyclohexyl]propan-1-one?
The InChIKey is WNFSDUWKWDYKQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO/c1-4-11(15)12(3)6-8-13(5-2,10-14)9-7-12/h4-10,14H2,1-3H3.
What are the key properties of 1-[4-(aminomethyl)-4-ethyl-1-methylcyclohexyl]propan-1-one?
1-[4-(aminomethyl)-4-ethyl-1-methylcyclohexyl]propan-1-one has a molecular weight of 211.35 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(aminomethyl)-4-ethyl-1-methylcyclohexyl]propan-1-one is sourced from PubChem (CID 143342094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).