(3,4-dimethylcyclohexyl) 4-amino-5-chloro-2-methoxybenzoate

C16H22ClNO3 — CID 64746500

IUPAC(3,4-dimethylcyclohexyl) 4-amino-5-chloro-2-methoxybenzoate
SMILESCOc1cc(N)c(Cl)cc1C(=O)OC1CCC(C)C(C)C1
InChIInChI=1S/C16H22ClNO3/c1-9-4-5-11(6-10(9)2)21-16(19)12-7-13(17)14(18)8-15(12)20-3/h7-11H,4-6,18H2,1-3H3
InChIKeyCXONOWGGMPLFPM-UHFFFAOYSA-N
MW311.81 g/mol
LogP3.91
Rot. Bonds3

About (3,4-dimethylcyclohexyl) 4-amino-5-chloro-2-methoxybenzoate

(3,4-dimethylcyclohexyl) 4-amino-5-chloro-2-methoxybenzoate (PubChem CID 64746500) has the molecular formula C16H22ClNO3 and a molecular weight of 311.81 g/mol. Its IUPAC name is (3,4-dimethylcyclohexyl) 4-amino-5-chloro-2-methoxybenzoate.

Molecular Properties

Compound Name(3,4-dimethylcyclohexyl) 4-amino-5-chloro-2-methoxybenzoate
PubChem CID64746500
Molecular FormulaC16H22ClNO3
Molecular Weight311.81 g/mol
Exact Mass311.13
IUPAC Name(3,4-dimethylcyclohexyl) 4-amino-5-chloro-2-methoxybenzoate
SMILESCOc1cc(N)c(Cl)cc1C(=O)OC1CCC(C)C(C)C1
InChIInChI=1S/C16H22ClNO3/c1-9-4-5-11(6-10(9)2)21-16(19)12-7-13(17)14(18)8-15(12)20-3/h7-11H,4-6,18H2,1-3H3
InChIKeyCXONOWGGMPLFPM-UHFFFAOYSA-N
XLogP3.91
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.81
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl) 4-amino-5-chloro-2-methoxybenzoate
CID 14403219
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 4-amino-5-chloro-2-methoxybenzoate
CID 10757374
(3-methylcyclohexyl) 2,4,5-trimethoxybenzoate
CID 78770626
2-(1,3,5-trimethylpiperidin-1-ium-1-yl)ethyl 4-amino-5-chloro-2-methoxybenzoate
CID 22361889
sodium 4-amino-5-chloro-2-methoxybenzoate
CID 24820370
cyclobutyl 2-amino-4,5-dimethoxybenzoate
CID 62217231
oxolan-3-ylmethyl 4-amino-5-chloro-2-methoxybenzoate
CID 61238863
cycloheptyl 2-amino-4,5-dimethoxybenzoate
CID 61301747
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-amino-5-chloro-2-methoxybenzoate
CID 7414191
2-(dimethylamino)ethyl 4-amino-5-chloro-2-methoxybenzoate
CID 10802184
3,3-dimethylbutyl 4-amino-5-chloro-2-methoxybenzoate
CID 60733590
propan-2-yloxycarbonyl 4-amino-5-chloro-2-methoxybenzoate
CID 102269821

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethylcyclohexyl) 4-amino-5-chloro-2-methoxybenzoate?
The IUPAC name of (3,4-dimethylcyclohexyl) 4-amino-5-chloro-2-methoxybenzoate (CID 64746500) is (3,4-dimethylcyclohexyl) 4-amino-5-chloro-2-methoxybenzoate.
What is the SMILES notation for (3,4-dimethylcyclohexyl) 4-amino-5-chloro-2-methoxybenzoate?
The canonical SMILES for (3,4-dimethylcyclohexyl) 4-amino-5-chloro-2-methoxybenzoate is COc1cc(N)c(Cl)cc1C(=O)OC1CCC(C)C(C)C1.
What is the InChIKey of (3,4-dimethylcyclohexyl) 4-amino-5-chloro-2-methoxybenzoate?
The InChIKey is CXONOWGGMPLFPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO3/c1-9-4-5-11(6-10(9)2)21-16(19)12-7-13(17)14(18)8-15(12)20-3/h7-11H,4-6,18H2,1-3H3.
What are the key properties of (3,4-dimethylcyclohexyl) 4-amino-5-chloro-2-methoxybenzoate?
(3,4-dimethylcyclohexyl) 4-amino-5-chloro-2-methoxybenzoate has a molecular weight of 311.81 g/mol, XLogP of 3.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethylcyclohexyl) 4-amino-5-chloro-2-methoxybenzoate is sourced from PubChem (CID 64746500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).