methyl 5-bromo-3-(cyclopentylamino)-2-methylbenzoate

C14H18BrNO2 — CID 70872494

IUPACmethyl 5-bromo-3-(cyclopentylamino)-2-methylbenzoate
SMILESCOC(=O)c1cc(Br)cc(NC2CCCC2)c1C
InChIInChI=1S/C14H18BrNO2/c1-9-12(14(17)18-2)7-10(15)8-13(9)16-11-5-3-4-6-11/h7-8,11,16H,3-6H2,1-2H3
InChIKeyYBBXULJSSAONMU-UHFFFAOYSA-N
MW312.21 g/mol
LogP3.90
Rot. Bonds3

About methyl 5-bromo-3-(cyclopentylamino)-2-methylbenzoate

methyl 5-bromo-3-(cyclopentylamino)-2-methylbenzoate (PubChem CID 70872494) has the molecular formula C14H18BrNO2 and a molecular weight of 312.21 g/mol. Its IUPAC name is methyl 5-bromo-3-(cyclopentylamino)-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 5-bromo-3-(cyclopentylamino)-2-methylbenzoate
PubChem CID70872494
Molecular FormulaC14H18BrNO2
Molecular Weight312.21 g/mol
Exact Mass311.05
IUPAC Namemethyl 5-bromo-3-(cyclopentylamino)-2-methylbenzoate
SMILESCOC(=O)c1cc(Br)cc(NC2CCCC2)c1C
InChIInChI=1S/C14H18BrNO2/c1-9-12(14(17)18-2)7-10(15)8-13(9)16-11-5-3-4-6-11/h7-8,11,16H,3-6H2,1-2H3
InChIKeyYBBXULJSSAONMU-UHFFFAOYSA-N
XLogP3.90
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 5-bromo-3-(cyclopentylamino)-2-methylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-(cyclohexylamino)-5-methoxy-2-methylbenzoate
CID 129108901
tert-butyl 4-(5-bromo-3-methoxycarbonyl-2-methylanilino)piperidine-1-carboxylate
CID 70872672
methyl 3,5-dibromo-2-(cyclooctylamino)benzoate
CID 63451936
methyl 2-(cyclopentylamino)-5-methylbenzoate
CID 43679174
methyl 2-amino-4-bromo-5-(cyclohexylamino)benzoate
CID 114278245
methyl 5-bromo-3-(cyclopropylamino)pyridine-2-carboxylate
CID 176578760
methyl 2-amino-3-(cyclooctylamino)benzoate
CID 115544352
methyl 5-bromo-3-methoxy-2-methylbenzoate
CID 70807623
methyl 4-(cyclopentylamino)-3-methylbenzoate
CID 43730521
methyl 5-bromo-3-(hydroxymethyl)-2-methylbenzoate
CID 170130519
methyl 5-bromo-2-[[4-(cyclohexylmethyl)cyclohexyl]amino]pyridine-3-carboxylate
CID 148571308
methyl 2-amino-5-(cycloheptylamino)benzoate
CID 61305877

Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-3-(cyclopentylamino)-2-methylbenzoate?
The IUPAC name of methyl 5-bromo-3-(cyclopentylamino)-2-methylbenzoate (CID 70872494) is methyl 5-bromo-3-(cyclopentylamino)-2-methylbenzoate.
What is the SMILES notation for methyl 5-bromo-3-(cyclopentylamino)-2-methylbenzoate?
The canonical SMILES for methyl 5-bromo-3-(cyclopentylamino)-2-methylbenzoate is COC(=O)c1cc(Br)cc(NC2CCCC2)c1C.
What is the InChIKey of methyl 5-bromo-3-(cyclopentylamino)-2-methylbenzoate?
The InChIKey is YBBXULJSSAONMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO2/c1-9-12(14(17)18-2)7-10(15)8-13(9)16-11-5-3-4-6-11/h7-8,11,16H,3-6H2,1-2H3.
What are the key properties of methyl 5-bromo-3-(cyclopentylamino)-2-methylbenzoate?
methyl 5-bromo-3-(cyclopentylamino)-2-methylbenzoate has a molecular weight of 312.21 g/mol, XLogP of 3.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-3-(cyclopentylamino)-2-methylbenzoate is sourced from PubChem (CID 70872494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).