(4-methylcyclohexyl) 2-amino-5-chlorobenzoate

C14H18ClNO2 — CID 63446664

IUPAC(4-methylcyclohexyl) 2-amino-5-chlorobenzoate
SMILESCC1CCC(OC(=O)c2cc(Cl)ccc2N)CC1
InChIInChI=1S/C14H18ClNO2/c1-9-2-5-11(6-3-9)18-14(17)12-8-10(15)4-7-13(12)16/h4,7-9,11H,2-3,5-6,16H2,1H3
InChIKeyPEZRBKIHWGMBNU-UHFFFAOYSA-N
MW267.76 g/mol
LogP3.66
Rot. Bonds2

About (4-methylcyclohexyl) 2-amino-5-chlorobenzoate

(4-methylcyclohexyl) 2-amino-5-chlorobenzoate (PubChem CID 63446664) has the molecular formula C14H18ClNO2 and a molecular weight of 267.76 g/mol. Its IUPAC name is (4-methylcyclohexyl) 2-amino-5-chlorobenzoate.

Molecular Properties

Compound Name(4-methylcyclohexyl) 2-amino-5-chlorobenzoate
PubChem CID63446664
Molecular FormulaC14H18ClNO2
Molecular Weight267.76 g/mol
Exact Mass267.10
IUPAC Name(4-methylcyclohexyl) 2-amino-5-chlorobenzoate
SMILESCC1CCC(OC(=O)c2cc(Cl)ccc2N)CC1
InChIInChI=1S/C14H18ClNO2/c1-9-2-5-11(6-3-9)18-14(17)12-8-10(15)4-7-13(12)16/h4,7-9,11H,2-3,5-6,16H2,1H3
InChIKeyPEZRBKIHWGMBNU-UHFFFAOYSA-N
XLogP3.66
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.76
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-methylcyclohexyl) 5-chloro-2-fluorobenzoate
CID 60674778
(4-ethylcyclohexyl) 2-amino-5-chlorobenzoate
CID 64774861
(4-methylcyclohexyl) 2-aminobenzoate
CID 543969
(4-methylcyclohexyl) 4-amino-3-methylbenzoate
CID 61277831
(4-methylcyclohexyl) 3-amino-4-fluorobenzoate
CID 61276815
(4-methylcyclohexyl) 4-amino-3,5-dichlorobenzoate
CID 82830800
(2-amino-5-chlorophenyl)-(4-methylpiperidin-1-yl)methanone
CID 16772124
5-chloro-2-(4-methylcyclohexyl)oxybenzoic acid
CID 55138471
(4-methylcyclohexyl) 3,5-diaminobenzoate
CID 61309628
(4-methylcyclohexyl) 2-amino-6-chlorobenzoate
CID 63662016
(4-methylcyclohexyl) 2-chloro-5-nitrobenzoate
CID 60630710
(3,5-dimethylcyclohexyl) 5-chloro-2-fluorobenzoate
CID 64732439

Frequently Asked Questions

What is the IUPAC name of (4-methylcyclohexyl) 2-amino-5-chlorobenzoate?
The IUPAC name of (4-methylcyclohexyl) 2-amino-5-chlorobenzoate (CID 63446664) is (4-methylcyclohexyl) 2-amino-5-chlorobenzoate.
What is the SMILES notation for (4-methylcyclohexyl) 2-amino-5-chlorobenzoate?
The canonical SMILES for (4-methylcyclohexyl) 2-amino-5-chlorobenzoate is CC1CCC(OC(=O)c2cc(Cl)ccc2N)CC1.
What is the InChIKey of (4-methylcyclohexyl) 2-amino-5-chlorobenzoate?
The InChIKey is PEZRBKIHWGMBNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO2/c1-9-2-5-11(6-3-9)18-14(17)12-8-10(15)4-7-13(12)16/h4,7-9,11H,2-3,5-6,16H2,1H3.
What are the key properties of (4-methylcyclohexyl) 2-amino-5-chlorobenzoate?
(4-methylcyclohexyl) 2-amino-5-chlorobenzoate has a molecular weight of 267.76 g/mol, XLogP of 3.66, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylcyclohexyl) 2-amino-5-chlorobenzoate is sourced from PubChem (CID 63446664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).