2-(aminomethyl)-1-(2-cyclohexylpyrrolidin-1-yl)-4,4-dimethylpentan-1-one

C18H34N2O — CID 107471603

IUPAC2-(aminomethyl)-1-(2-cyclohexylpyrrolidin-1-yl)-4,4-dimethylpentan-1-one
SMILESCC(C)(C)CC(CN)C(=O)N1CCCC1C1CCCCC1
InChIInChI=1S/C18H34N2O/c1-18(2,3)12-15(13-19)17(21)20-11-7-10-16(20)14-8-5-4-6-9-14/h14-16H,4-13,19H2,1-3H3
InChIKeyOKHYHSJQCCSVMW-UHFFFAOYSA-N
MW294.48 g/mol
LogP3.57
Rot. Bonds4

About 2-(aminomethyl)-1-(2-cyclohexylpyrrolidin-1-yl)-4,4-dimethylpentan-1-one

2-(aminomethyl)-1-(2-cyclohexylpyrrolidin-1-yl)-4,4-dimethylpentan-1-one (PubChem CID 107471603) has the molecular formula C18H34N2O and a molecular weight of 294.48 g/mol. Its IUPAC name is 2-(aminomethyl)-1-(2-cyclohexylpyrrolidin-1-yl)-4,4-dimethylpentan-1-one.

Molecular Properties

Compound Name2-(aminomethyl)-1-(2-cyclohexylpyrrolidin-1-yl)-4,4-dimethylpentan-1-one
PubChem CID107471603
Molecular FormulaC18H34N2O
Molecular Weight294.48 g/mol
Exact Mass294.27
IUPAC Name2-(aminomethyl)-1-(2-cyclohexylpyrrolidin-1-yl)-4,4-dimethylpentan-1-one
SMILESCC(C)(C)CC(CN)C(=O)N1CCCC1C1CCCCC1
InChIInChI=1S/C18H34N2O/c1-18(2,3)12-15(13-19)17(21)20-11-7-10-16(20)14-8-5-4-6-9-14/h14-16H,4-13,19H2,1-3H3
InChIKeyOKHYHSJQCCSVMW-UHFFFAOYSA-N
XLogP3.57
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.48
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-(aminomethyl)-4,4-dimethylpentan-1-one
CID 107472298
1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-(aminomethyl)-4,4-dimethylpentan-1-one
CID 107471597
(2S)-1-[2-(aminomethyl)-4,4-dimethylpentanoyl]piperidine-2-carboxylic acid
CID 107472356
1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-aminopentan-1-one
CID 102726243
1-(2-cyclohexylpyrrolidin-1-yl)-2-methylpropan-1-one
CID 61063339
2-amino-1-(2-cyclohexylpyrrolidin-1-yl)ethanone
CID 60946954
2-amino-1-(2-cyclopentylpyrrolidin-1-yl)-3-methoxypropan-1-one
CID 81088765
(2S)-2-amino-1-(2-cyclopentylpyrrolidin-1-yl)propan-1-one;hydrochloride
CID 119300932
(2R)-2-amino-1-(2-cyclohexylpyrrolidin-1-yl)-4-methylsulfanylbutan-1-one
CID 104907803
methyl 2-[1-[2-(aminomethyl)-4,4-dimethylpentanoyl]piperidin-2-yl]acetate
CID 107471714
1-(2-cyclohexylpyrrolidin-1-yl)-2,2-dimethylpropan-1-one
CID 64593206
(2S,3S)-1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-amino-3-methylpentan-1-one
CID 102726137

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-1-(2-cyclohexylpyrrolidin-1-yl)-4,4-dimethylpentan-1-one?
The IUPAC name of 2-(aminomethyl)-1-(2-cyclohexylpyrrolidin-1-yl)-4,4-dimethylpentan-1-one (CID 107471603) is 2-(aminomethyl)-1-(2-cyclohexylpyrrolidin-1-yl)-4,4-dimethylpentan-1-one.
What is the SMILES notation for 2-(aminomethyl)-1-(2-cyclohexylpyrrolidin-1-yl)-4,4-dimethylpentan-1-one?
The canonical SMILES for 2-(aminomethyl)-1-(2-cyclohexylpyrrolidin-1-yl)-4,4-dimethylpentan-1-one is CC(C)(C)CC(CN)C(=O)N1CCCC1C1CCCCC1.
What is the InChIKey of 2-(aminomethyl)-1-(2-cyclohexylpyrrolidin-1-yl)-4,4-dimethylpentan-1-one?
The InChIKey is OKHYHSJQCCSVMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N2O/c1-18(2,3)12-15(13-19)17(21)20-11-7-10-16(20)14-8-5-4-6-9-14/h14-16H,4-13,19H2,1-3H3.
What are the key properties of 2-(aminomethyl)-1-(2-cyclohexylpyrrolidin-1-yl)-4,4-dimethylpentan-1-one?
2-(aminomethyl)-1-(2-cyclohexylpyrrolidin-1-yl)-4,4-dimethylpentan-1-one has a molecular weight of 294.48 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-1-(2-cyclohexylpyrrolidin-1-yl)-4,4-dimethylpentan-1-one is sourced from PubChem (CID 107471603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).