(3,5-dimethylcyclohexyl) 1-(aminomethyl)cycloheptane-1-carboxylate

C17H31NO2 — CID 115444649

IUPAC(3,5-dimethylcyclohexyl) 1-(aminomethyl)cycloheptane-1-carboxylate
SMILESCC1CC(C)CC(OC(=O)C2(CN)CCCCCC2)C1
InChIInChI=1S/C17H31NO2/c1-13-9-14(2)11-15(10-13)20-16(19)17(12-18)7-5-3-4-6-8-17/h13-15H,3-12,18H2,1-2H3
InChIKeyFVPKBJHXBIKLDI-UHFFFAOYSA-N
MW281.44 g/mol
LogP3.65
Rot. Bonds3

About (3,5-dimethylcyclohexyl) 1-(aminomethyl)cycloheptane-1-carboxylate

(3,5-dimethylcyclohexyl) 1-(aminomethyl)cycloheptane-1-carboxylate (PubChem CID 115444649) has the molecular formula C17H31NO2 and a molecular weight of 281.44 g/mol. Its IUPAC name is (3,5-dimethylcyclohexyl) 1-(aminomethyl)cycloheptane-1-carboxylate.

Molecular Properties

Compound Name(3,5-dimethylcyclohexyl) 1-(aminomethyl)cycloheptane-1-carboxylate
PubChem CID115444649
Molecular FormulaC17H31NO2
Molecular Weight281.44 g/mol
Exact Mass281.24
IUPAC Name(3,5-dimethylcyclohexyl) 1-(aminomethyl)cycloheptane-1-carboxylate
SMILESCC1CC(C)CC(OC(=O)C2(CN)CCCCCC2)C1
InChIInChI=1S/C17H31NO2/c1-13-9-14(2)11-15(10-13)20-16(19)17(12-18)7-5-3-4-6-8-17/h13-15H,3-12,18H2,1-2H3
InChIKeyFVPKBJHXBIKLDI-UHFFFAOYSA-N
XLogP3.65
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.44
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-methylcyclohexyl) 1-(aminomethyl)cyclohexane-1-carboxylate
CID 115436617
cyclobutyl 1-(aminomethyl)cyclohexane-1-carboxylate
CID 115436637
(3-methylcyclohexyl) 1-(aminomethyl)-4-methylcyclohexane-1-carboxylate
CID 115442890
1-(aminomethyl)-N-(3,5-dimethylcyclohexyl)cycloheptane-1-carboxamide
CID 64732102
cyclopentyl 1-(aminomethyl)cyclobutane-1-carboxylate
CID 115446204
(5-methyl-2-propan-2-ylcyclohexyl) 1-(aminomethyl)cyclopentane-1-carboxylate
CID 115433854
(2-methylcyclohexyl) 1-(aminomethyl)cyclobutane-1-carboxylate
CID 115446210
methyl 1-(aminomethyl)cyclobutane-1-carboxylate;hydrochloride
CID 43811188
(3,5-dimethylcyclohexyl) 2-methylpyrrolidine-2-carboxylate
CID 64732817
1-(aminomethyl)cyclohexane-1-carbonyl chloride
CID 142629542
(3,5-dimethylcyclohexyl) 3-aminooxolane-3-carboxylate
CID 64890439
hexyl 1-(aminomethyl)cyclopentane-1-carboxylate
CID 115433864

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethylcyclohexyl) 1-(aminomethyl)cycloheptane-1-carboxylate?
The IUPAC name of (3,5-dimethylcyclohexyl) 1-(aminomethyl)cycloheptane-1-carboxylate (CID 115444649) is (3,5-dimethylcyclohexyl) 1-(aminomethyl)cycloheptane-1-carboxylate.
What is the SMILES notation for (3,5-dimethylcyclohexyl) 1-(aminomethyl)cycloheptane-1-carboxylate?
The canonical SMILES for (3,5-dimethylcyclohexyl) 1-(aminomethyl)cycloheptane-1-carboxylate is CC1CC(C)CC(OC(=O)C2(CN)CCCCCC2)C1.
What is the InChIKey of (3,5-dimethylcyclohexyl) 1-(aminomethyl)cycloheptane-1-carboxylate?
The InChIKey is FVPKBJHXBIKLDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO2/c1-13-9-14(2)11-15(10-13)20-16(19)17(12-18)7-5-3-4-6-8-17/h13-15H,3-12,18H2,1-2H3.
What are the key properties of (3,5-dimethylcyclohexyl) 1-(aminomethyl)cycloheptane-1-carboxylate?
(3,5-dimethylcyclohexyl) 1-(aminomethyl)cycloheptane-1-carboxylate has a molecular weight of 281.44 g/mol, XLogP of 3.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethylcyclohexyl) 1-(aminomethyl)cycloheptane-1-carboxylate is sourced from PubChem (CID 115444649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).