(4-chlorophenyl)methyl 1-(aminomethyl)-4-methylcyclohexane-1-carboxylate

C16H22ClNO2 — CID 115442908

IUPAC(4-chlorophenyl)methyl 1-(aminomethyl)-4-methylcyclohexane-1-carboxylate
SMILESCC1CCC(CN)(C(=O)OCc2ccc(Cl)cc2)CC1
InChIInChI=1S/C16H22ClNO2/c1-12-6-8-16(11-18,9-7-12)15(19)20-10-13-2-4-14(17)5-3-13/h2-5,12H,6-11,18H2,1H3
InChIKeyGDNOFEKKLDIWRU-UHFFFAOYSA-N
MW295.81 g/mol
LogP3.54
Rot. Bonds4

About (4-chlorophenyl)methyl 1-(aminomethyl)-4-methylcyclohexane-1-carboxylate

(4-chlorophenyl)methyl 1-(aminomethyl)-4-methylcyclohexane-1-carboxylate (PubChem CID 115442908) has the molecular formula C16H22ClNO2 and a molecular weight of 295.81 g/mol. Its IUPAC name is (4-chlorophenyl)methyl 1-(aminomethyl)-4-methylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name(4-chlorophenyl)methyl 1-(aminomethyl)-4-methylcyclohexane-1-carboxylate
PubChem CID115442908
Molecular FormulaC16H22ClNO2
Molecular Weight295.81 g/mol
Exact Mass295.13
IUPAC Name(4-chlorophenyl)methyl 1-(aminomethyl)-4-methylcyclohexane-1-carboxylate
SMILESCC1CCC(CN)(C(=O)OCc2ccc(Cl)cc2)CC1
InChIInChI=1S/C16H22ClNO2/c1-12-6-8-16(11-18,9-7-12)15(19)20-10-13-2-4-14(17)5-3-13/h2-5,12H,6-11,18H2,1H3
InChIKeyGDNOFEKKLDIWRU-UHFFFAOYSA-N
XLogP3.54
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.81
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)methyl 1-(aminomethyl)-4-methylcyclohexane-1-carboxylate?
The IUPAC name of (4-chlorophenyl)methyl 1-(aminomethyl)-4-methylcyclohexane-1-carboxylate (CID 115442908) is (4-chlorophenyl)methyl 1-(aminomethyl)-4-methylcyclohexane-1-carboxylate.
What is the SMILES notation for (4-chlorophenyl)methyl 1-(aminomethyl)-4-methylcyclohexane-1-carboxylate?
The canonical SMILES for (4-chlorophenyl)methyl 1-(aminomethyl)-4-methylcyclohexane-1-carboxylate is CC1CCC(CN)(C(=O)OCc2ccc(Cl)cc2)CC1.
What is the InChIKey of (4-chlorophenyl)methyl 1-(aminomethyl)-4-methylcyclohexane-1-carboxylate?
The InChIKey is GDNOFEKKLDIWRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO2/c1-12-6-8-16(11-18,9-7-12)15(19)20-10-13-2-4-14(17)5-3-13/h2-5,12H,6-11,18H2,1H3.
What are the key properties of (4-chlorophenyl)methyl 1-(aminomethyl)-4-methylcyclohexane-1-carboxylate?
(4-chlorophenyl)methyl 1-(aminomethyl)-4-methylcyclohexane-1-carboxylate has a molecular weight of 295.81 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)methyl 1-(aminomethyl)-4-methylcyclohexane-1-carboxylate is sourced from PubChem (CID 115442908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).