2-(1-methylimidazol-2-yl)ethyl 2-amino-3-chlorobenzoate

C13H14ClN3O2 — CID 114531084

IUPAC2-(1-methylimidazol-2-yl)ethyl 2-amino-3-chlorobenzoate
SMILESCn1ccnc1CCOC(=O)c1cccc(Cl)c1N
InChIInChI=1S/C13H14ClN3O2/c1-17-7-6-16-11(17)5-8-19-13(18)9-3-2-4-10(14)12(9)15/h2-4,6-7H,5,8,15H2,1H3
InChIKeyPIIKNZPMQWAWAY-UHFFFAOYSA-N
MW279.73 g/mol
LogP2.06
Rot. Bonds4

About 2-(1-methylimidazol-2-yl)ethyl 2-amino-3-chlorobenzoate

2-(1-methylimidazol-2-yl)ethyl 2-amino-3-chlorobenzoate (PubChem CID 114531084) has the molecular formula C13H14ClN3O2 and a molecular weight of 279.73 g/mol. Its IUPAC name is 2-(1-methylimidazol-2-yl)ethyl 2-amino-3-chlorobenzoate.

Molecular Properties

Compound Name2-(1-methylimidazol-2-yl)ethyl 2-amino-3-chlorobenzoate
PubChem CID114531084
Molecular FormulaC13H14ClN3O2
Molecular Weight279.73 g/mol
Exact Mass279.08
IUPAC Name2-(1-methylimidazol-2-yl)ethyl 2-amino-3-chlorobenzoate
SMILESCn1ccnc1CCOC(=O)c1cccc(Cl)c1N
InChIInChI=1S/C13H14ClN3O2/c1-17-7-6-16-11(17)5-8-19-13(18)9-3-2-4-10(14)12(9)15/h2-4,6-7H,5,8,15H2,1H3
InChIKeyPIIKNZPMQWAWAY-UHFFFAOYSA-N
XLogP2.06
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.73
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(1-methylimidazol-2-yl)ethyl 2-amino-3-chlorobenzoate 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

2-pyridin-4-ylethyl 2-amino-3-chlorobenzoate
CID 115547803
3-chloro-2-[2-(1-methylimidazol-2-yl)ethoxy]aniline
CID 107716171
2-(1-methylimidazol-2-yl)ethyl 5-amino-2-bromo-4-fluorobenzoate
CID 114531067
1-[2-[2-(1-methylimidazol-2-yl)ethoxy]phenyl]ethanone
CID 114527954
2-(1-methylimidazol-2-yl)ethyl 3-amino-5-methylbenzoate
CID 114531090
2-(2-fluorophenoxy)ethyl 2-amino-3-chlorobenzoate
CID 31149133
(2-ethyl-1,2,4-triazol-3-yl)methyl 2-amino-3-chlorobenzoate
CID 115547805
1-(2-chlorophenyl)-4-(1-methylimidazol-2-yl)butan-2-one
CID 114529460
2-(1-methylimidazol-2-yl)ethyl 4-amino-1-propan-2-ylpyrrole-2-carboxylate
CID 114531057
1-(2-amino-3-fluorophenyl)-2-(1-methylimidazol-2-yl)ethanone
CID 116597700
2,5-dichloro-4-[2-(1-methylimidazol-2-yl)ethoxy]benzenesulfonamide
CID 114528547
prop-2-ynyl 2-amino-3-chlorobenzoate
CID 131036184

Frequently Asked Questions

What is the IUPAC name of 2-(1-methylimidazol-2-yl)ethyl 2-amino-3-chlorobenzoate?
The IUPAC name of 2-(1-methylimidazol-2-yl)ethyl 2-amino-3-chlorobenzoate (CID 114531084) is 2-(1-methylimidazol-2-yl)ethyl 2-amino-3-chlorobenzoate.
What is the SMILES notation for 2-(1-methylimidazol-2-yl)ethyl 2-amino-3-chlorobenzoate?
The canonical SMILES for 2-(1-methylimidazol-2-yl)ethyl 2-amino-3-chlorobenzoate is Cn1ccnc1CCOC(=O)c1cccc(Cl)c1N.
What is the InChIKey of 2-(1-methylimidazol-2-yl)ethyl 2-amino-3-chlorobenzoate?
The InChIKey is PIIKNZPMQWAWAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O2/c1-17-7-6-16-11(17)5-8-19-13(18)9-3-2-4-10(14)12(9)15/h2-4,6-7H,5,8,15H2,1H3.
What are the key properties of 2-(1-methylimidazol-2-yl)ethyl 2-amino-3-chlorobenzoate?
2-(1-methylimidazol-2-yl)ethyl 2-amino-3-chlorobenzoate has a molecular weight of 279.73 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylimidazol-2-yl)ethyl 2-amino-3-chlorobenzoate is sourced from PubChem (CID 114531084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).