cyclohexylmethyl 2-amino-3-chlorobenzoate

C14H18ClNO2 — CID 113333488

IUPACcyclohexylmethyl 2-amino-3-chlorobenzoate
SMILESNc1c(Cl)cccc1C(=O)OCC1CCCCC1
InChIInChI=1S/C14H18ClNO2/c15-12-8-4-7-11(13(12)16)14(17)18-9-10-5-2-1-3-6-10/h4,7-8,10H,1-3,5-6,9,16H2
InChIKeyQKAYPTDPIVRHSI-UHFFFAOYSA-N
MW267.76 g/mol
LogP3.66
Rot. Bonds3

About cyclohexylmethyl 2-amino-3-chlorobenzoate

cyclohexylmethyl 2-amino-3-chlorobenzoate (PubChem CID 113333488) has the molecular formula C14H18ClNO2 and a molecular weight of 267.76 g/mol. Its IUPAC name is cyclohexylmethyl 2-amino-3-chlorobenzoate.

Molecular Properties

Compound Namecyclohexylmethyl 2-amino-3-chlorobenzoate
PubChem CID113333488
Molecular FormulaC14H18ClNO2
Molecular Weight267.76 g/mol
Exact Mass267.10
IUPAC Namecyclohexylmethyl 2-amino-3-chlorobenzoate
SMILESNc1c(Cl)cccc1C(=O)OCC1CCCCC1
InChIInChI=1S/C14H18ClNO2/c15-12-8-4-7-11(13(12)16)14(17)18-9-10-5-2-1-3-6-10/h4,7-8,10H,1-3,5-6,9,16H2
InChIKeyQKAYPTDPIVRHSI-UHFFFAOYSA-N
XLogP3.66
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
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

cyclopentylmethyl 2-amino-6-chlorobenzoate
CID 63660959
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CID 82831029
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CID 115540050
cyclohexylmethyl 2-amino-4-chlorobenzoate
CID 63450317
2-amino-3-chloro-N-(cyclobutylmethyl)benzamide
CID 115540048
2-amino-3-chloro-N-(2-cyclohexylethyl)benzamide
CID 115540134
2-O-(3-chlorophenyl) 1-O-(cyclohexylmethyl) benzene-1,2-dicarboxylate
CID 6423683
cyclopentylmethyl 2-chloro-5-sulfanylbenzoate
CID 107018905
ethyl 2-amino-3-(cyclopentylmethoxy)benzoate
CID 115547349
prop-2-ynyl 2-amino-3-chlorobenzoate
CID 131036184
cyclohexylmethyl 2-fluoropyridine-3-carboxylate
CID 107271838
2,3-dihydro-1-benzofuran-3-ylmethyl 2-amino-3-chlorobenzoate
CID 115547763

Frequently Asked Questions

What is the IUPAC name of cyclohexylmethyl 2-amino-3-chlorobenzoate?
The IUPAC name of cyclohexylmethyl 2-amino-3-chlorobenzoate (CID 113333488) is cyclohexylmethyl 2-amino-3-chlorobenzoate.
What is the SMILES notation for cyclohexylmethyl 2-amino-3-chlorobenzoate?
The canonical SMILES for cyclohexylmethyl 2-amino-3-chlorobenzoate is Nc1c(Cl)cccc1C(=O)OCC1CCCCC1.
What is the InChIKey of cyclohexylmethyl 2-amino-3-chlorobenzoate?
The InChIKey is QKAYPTDPIVRHSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO2/c15-12-8-4-7-11(13(12)16)14(17)18-9-10-5-2-1-3-6-10/h4,7-8,10H,1-3,5-6,9,16H2.
What are the key properties of cyclohexylmethyl 2-amino-3-chlorobenzoate?
cyclohexylmethyl 2-amino-3-chlorobenzoate has a molecular weight of 267.76 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexylmethyl 2-amino-3-chlorobenzoate is sourced from PubChem (CID 113333488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).