(2-chlorophenyl)methyl 4-amino-2,2,3-trimethylcyclohexane-1-carboxylate

C17H24ClNO2 — CID 102629637

IUPAC(2-chlorophenyl)methyl 4-amino-2,2,3-trimethylcyclohexane-1-carboxylate
SMILESCC1C(N)CCC(C(=O)OCc2ccccc2Cl)C1(C)C
InChIInChI=1S/C17H24ClNO2/c1-11-15(19)9-8-13(17(11,2)3)16(20)21-10-12-6-4-5-7-14(12)18/h4-7,11,13,15H,8-10,19H2,1-3H3
InChIKeyIZOKFAZHYNMVIQ-UHFFFAOYSA-N
MW309.84 g/mol
LogP3.78
Rot. Bonds3

About (2-chlorophenyl)methyl 4-amino-2,2,3-trimethylcyclohexane-1-carboxylate

(2-chlorophenyl)methyl 4-amino-2,2,3-trimethylcyclohexane-1-carboxylate (PubChem CID 102629637) has the molecular formula C17H24ClNO2 and a molecular weight of 309.84 g/mol. Its IUPAC name is (2-chlorophenyl)methyl 4-amino-2,2,3-trimethylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name(2-chlorophenyl)methyl 4-amino-2,2,3-trimethylcyclohexane-1-carboxylate
PubChem CID102629637
Molecular FormulaC17H24ClNO2
Molecular Weight309.84 g/mol
Exact Mass309.15
IUPAC Name(2-chlorophenyl)methyl 4-amino-2,2,3-trimethylcyclohexane-1-carboxylate
SMILESCC1C(N)CCC(C(=O)OCc2ccccc2Cl)C1(C)C
InChIInChI=1S/C17H24ClNO2/c1-11-15(19)9-8-13(17(11,2)3)16(20)21-10-12-6-4-5-7-14(12)18/h4-7,11,13,15H,8-10,19H2,1-3H3
InChIKeyIZOKFAZHYNMVIQ-UHFFFAOYSA-N
XLogP3.78
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.84
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)methyl 4-amino-2,2,3-trimethylcyclohexane-1-carboxylate?
The IUPAC name of (2-chlorophenyl)methyl 4-amino-2,2,3-trimethylcyclohexane-1-carboxylate (CID 102629637) is (2-chlorophenyl)methyl 4-amino-2,2,3-trimethylcyclohexane-1-carboxylate.
What is the SMILES notation for (2-chlorophenyl)methyl 4-amino-2,2,3-trimethylcyclohexane-1-carboxylate?
The canonical SMILES for (2-chlorophenyl)methyl 4-amino-2,2,3-trimethylcyclohexane-1-carboxylate is CC1C(N)CCC(C(=O)OCc2ccccc2Cl)C1(C)C.
What is the InChIKey of (2-chlorophenyl)methyl 4-amino-2,2,3-trimethylcyclohexane-1-carboxylate?
The InChIKey is IZOKFAZHYNMVIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClNO2/c1-11-15(19)9-8-13(17(11,2)3)16(20)21-10-12-6-4-5-7-14(12)18/h4-7,11,13,15H,8-10,19H2,1-3H3.
What are the key properties of (2-chlorophenyl)methyl 4-amino-2,2,3-trimethylcyclohexane-1-carboxylate?
(2-chlorophenyl)methyl 4-amino-2,2,3-trimethylcyclohexane-1-carboxylate has a molecular weight of 309.84 g/mol, XLogP of 3.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl)methyl 4-amino-2,2,3-trimethylcyclohexane-1-carboxylate is sourced from PubChem (CID 102629637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).