2-pyridin-4-ylethyl 2-amino-3-chlorobenzoate

C14H13ClN2O2 — CID 115547803

IUPAC2-pyridin-4-ylethyl 2-amino-3-chlorobenzoate
SMILESNc1c(Cl)cccc1C(=O)OCCc1ccncc1
InChIInChI=1S/C14H13ClN2O2/c15-12-3-1-2-11(13(12)16)14(18)19-9-6-10-4-7-17-8-5-10/h1-5,7-8H,6,9,16H2
InChIKeySEXKNFDGWBNHGB-UHFFFAOYSA-N
MW276.72 g/mol
LogP2.72
Rot. Bonds4

About 2-pyridin-4-ylethyl 2-amino-3-chlorobenzoate

2-pyridin-4-ylethyl 2-amino-3-chlorobenzoate (PubChem CID 115547803) has the molecular formula C14H13ClN2O2 and a molecular weight of 276.72 g/mol. Its IUPAC name is 2-pyridin-4-ylethyl 2-amino-3-chlorobenzoate.

Molecular Properties

Compound Name2-pyridin-4-ylethyl 2-amino-3-chlorobenzoate
PubChem CID115547803
Molecular FormulaC14H13ClN2O2
Molecular Weight276.72 g/mol
Exact Mass276.07
IUPAC Name2-pyridin-4-ylethyl 2-amino-3-chlorobenzoate
SMILESNc1c(Cl)cccc1C(=O)OCCc1ccncc1
InChIInChI=1S/C14H13ClN2O2/c15-12-3-1-2-11(13(12)16)14(18)19-9-6-10-4-7-17-8-5-10/h1-5,7-8H,6,9,16H2
InChIKeySEXKNFDGWBNHGB-UHFFFAOYSA-N
XLogP2.72
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.72
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(1-methylimidazol-2-yl)ethyl 2-amino-3-chlorobenzoate
CID 114531084
nonyl 2-amino-3-chlorobenzoate
CID 115547766
2-(2-fluorophenoxy)ethyl 2-amino-3-chlorobenzoate
CID 31149133
prop-2-ynyl 2-amino-3-chlorobenzoate
CID 131036184
(2-chlorophenyl)methyl 2-amino-3-chlorobenzoate
CID 115279797
(4-fluorophenyl)methyl 2-amino-3-chlorobenzoate
CID 115279798
pyridin-4-ylmethyl 3-amino-2-chlorobenzoate
CID 112580450
2-(4-methylpiperazin-1-yl)ethyl 2-amino-3-chlorobenzoate
CID 82892124
2-pyridin-4-ylethyl 5-amino-2-fluoro-3-methylbenzoate
CID 103297942
(3-amino-2-methyl-3-oxopropyl) 2-amino-3-chlorobenzoate
CID 115547825
cyclohexylmethyl 2-amino-3-chlorobenzoate
CID 113333488
2-pyridin-3-ylethyl 3-amino-2-methylbenzoate
CID 63262806

Frequently Asked Questions

What is the IUPAC name of 2-pyridin-4-ylethyl 2-amino-3-chlorobenzoate?
The IUPAC name of 2-pyridin-4-ylethyl 2-amino-3-chlorobenzoate (CID 115547803) is 2-pyridin-4-ylethyl 2-amino-3-chlorobenzoate.
What is the SMILES notation for 2-pyridin-4-ylethyl 2-amino-3-chlorobenzoate?
The canonical SMILES for 2-pyridin-4-ylethyl 2-amino-3-chlorobenzoate is Nc1c(Cl)cccc1C(=O)OCCc1ccncc1.
What is the InChIKey of 2-pyridin-4-ylethyl 2-amino-3-chlorobenzoate?
The InChIKey is SEXKNFDGWBNHGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O2/c15-12-3-1-2-11(13(12)16)14(18)19-9-6-10-4-7-17-8-5-10/h1-5,7-8H,6,9,16H2.
What are the key properties of 2-pyridin-4-ylethyl 2-amino-3-chlorobenzoate?
2-pyridin-4-ylethyl 2-amino-3-chlorobenzoate has a molecular weight of 276.72 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyridin-4-ylethyl 2-amino-3-chlorobenzoate is sourced from PubChem (CID 115547803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).