methyl 4-chloro-3-(cyclopentylmethylamino)benzoate

C14H18ClNO2 — CID 63442225

IUPACmethyl 4-chloro-3-(cyclopentylmethylamino)benzoate
SMILESCOC(=O)c1ccc(Cl)c(NCC2CCCC2)c1
InChIInChI=1S/C14H18ClNO2/c1-18-14(17)11-6-7-12(15)13(8-11)16-9-10-4-2-3-5-10/h6-8,10,16H,2-5,9H2,1H3
InChIKeyOHAMBOVBIHRQFA-UHFFFAOYSA-N
MW267.76 g/mol
LogP3.73
Rot. Bonds4

About methyl 4-chloro-3-(cyclopentylmethylamino)benzoate

methyl 4-chloro-3-(cyclopentylmethylamino)benzoate (PubChem CID 63442225) has the molecular formula C14H18ClNO2 and a molecular weight of 267.76 g/mol. Its IUPAC name is methyl 4-chloro-3-(cyclopentylmethylamino)benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-(cyclopentylmethylamino)benzoate
PubChem CID63442225
Molecular FormulaC14H18ClNO2
Molecular Weight267.76 g/mol
Exact Mass267.10
IUPAC Namemethyl 4-chloro-3-(cyclopentylmethylamino)benzoate
SMILESCOC(=O)c1ccc(Cl)c(NCC2CCCC2)c1
InChIInChI=1S/C14H18ClNO2/c1-18-14(17)11-6-7-12(15)13(8-11)16-9-10-4-2-3-5-10/h6-8,10,16H,2-5,9H2,1H3
InChIKeyOHAMBOVBIHRQFA-UHFFFAOYSA-N
XLogP3.73
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.76
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-chloro-3-[(1-methylpiperidin-3-yl)methylamino]benzoate
CID 62656913
4-chloro-3-(cyclohexylmethylamino)benzamide
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methyl 3-amino-4-(cyclobutylmethylamino)benzoate
CID 61307905
methyl 4-chloro-3-[[2-(cyclopropylamino)-2-oxoethyl]amino]benzoate
CID 108992903
methyl 4-chloro-3-(1-cyclohexylethylamino)benzoate
CID 43784631
methyl 4-chloro-3-[[3-(cyclohexylamino)-3-oxopropanoyl]amino]benzoate
CID 108942636
4-chloro-3-(oxan-4-ylmethylamino)benzamide
CID 62386664
methyl 3-[(3-aminocyclobutyl)amino]-4-chlorobenzoate
CID 80559754
methyl 4-chloro-3-[[2-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]amino]benzoate
CID 110655164
methyl 3-[(3-aminocyclopentyl)amino]-4-chlorobenzoate
CID 79462743
methyl 4-chloro-3-(oxolan-2-ylmethylcarbamoylamino)benzoate
CID 110706569
methyl 4-fluoro-3-[(1-methylpiperidin-4-yl)methylamino]benzoate
CID 62655832

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-(cyclopentylmethylamino)benzoate?
The IUPAC name of methyl 4-chloro-3-(cyclopentylmethylamino)benzoate (CID 63442225) is methyl 4-chloro-3-(cyclopentylmethylamino)benzoate.
What is the SMILES notation for methyl 4-chloro-3-(cyclopentylmethylamino)benzoate?
The canonical SMILES for methyl 4-chloro-3-(cyclopentylmethylamino)benzoate is COC(=O)c1ccc(Cl)c(NCC2CCCC2)c1.
What is the InChIKey of methyl 4-chloro-3-(cyclopentylmethylamino)benzoate?
The InChIKey is OHAMBOVBIHRQFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO2/c1-18-14(17)11-6-7-12(15)13(8-11)16-9-10-4-2-3-5-10/h6-8,10,16H,2-5,9H2,1H3.
What are the key properties of methyl 4-chloro-3-(cyclopentylmethylamino)benzoate?
methyl 4-chloro-3-(cyclopentylmethylamino)benzoate has a molecular weight of 267.76 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-(cyclopentylmethylamino)benzoate is sourced from PubChem (CID 63442225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).