(3-methylcyclohexyl) 1-(aminomethyl)-4-methylcyclohexane-1-carboxylate

C16H29NO2 — CID 115442890

IUPAC(3-methylcyclohexyl) 1-(aminomethyl)-4-methylcyclohexane-1-carboxylate
SMILESCC1CCC(CN)(C(=O)OC2CCCC(C)C2)CC1
InChIInChI=1S/C16H29NO2/c1-12-6-8-16(11-17,9-7-12)15(18)19-14-5-3-4-13(2)10-14/h12-14H,3-11,17H2,1-2H3
InChIKeyOFZWQTZZEBHKGB-UHFFFAOYSA-N
MW267.41 g/mol
LogP3.26
Rot. Bonds3

About (3-methylcyclohexyl) 1-(aminomethyl)-4-methylcyclohexane-1-carboxylate

(3-methylcyclohexyl) 1-(aminomethyl)-4-methylcyclohexane-1-carboxylate (PubChem CID 115442890) has the molecular formula C16H29NO2 and a molecular weight of 267.41 g/mol. Its IUPAC name is (3-methylcyclohexyl) 1-(aminomethyl)-4-methylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name(3-methylcyclohexyl) 1-(aminomethyl)-4-methylcyclohexane-1-carboxylate
PubChem CID115442890
Molecular FormulaC16H29NO2
Molecular Weight267.41 g/mol
Exact Mass267.22
IUPAC Name(3-methylcyclohexyl) 1-(aminomethyl)-4-methylcyclohexane-1-carboxylate
SMILESCC1CCC(CN)(C(=O)OC2CCCC(C)C2)CC1
InChIInChI=1S/C16H29NO2/c1-12-6-8-16(11-17,9-7-12)15(18)19-14-5-3-4-13(2)10-14/h12-14H,3-11,17H2,1-2H3
InChIKeyOFZWQTZZEBHKGB-UHFFFAOYSA-N
XLogP3.26
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.41
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3-methylcyclohexyl) 1-(aminomethyl)-4-methylcyclohexane-1-carboxylate?
The IUPAC name of (3-methylcyclohexyl) 1-(aminomethyl)-4-methylcyclohexane-1-carboxylate (CID 115442890) is (3-methylcyclohexyl) 1-(aminomethyl)-4-methylcyclohexane-1-carboxylate.
What is the SMILES notation for (3-methylcyclohexyl) 1-(aminomethyl)-4-methylcyclohexane-1-carboxylate?
The canonical SMILES for (3-methylcyclohexyl) 1-(aminomethyl)-4-methylcyclohexane-1-carboxylate is CC1CCC(CN)(C(=O)OC2CCCC(C)C2)CC1.
What is the InChIKey of (3-methylcyclohexyl) 1-(aminomethyl)-4-methylcyclohexane-1-carboxylate?
The InChIKey is OFZWQTZZEBHKGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO2/c1-12-6-8-16(11-17,9-7-12)15(18)19-14-5-3-4-13(2)10-14/h12-14H,3-11,17H2,1-2H3.
What are the key properties of (3-methylcyclohexyl) 1-(aminomethyl)-4-methylcyclohexane-1-carboxylate?
(3-methylcyclohexyl) 1-(aminomethyl)-4-methylcyclohexane-1-carboxylate has a molecular weight of 267.41 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylcyclohexyl) 1-(aminomethyl)-4-methylcyclohexane-1-carboxylate is sourced from PubChem (CID 115442890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).