methyl 5-amino-3-chloro-2-(1-pyridin-2-ylethylamino)benzoate

C15H16ClN3O2 — CID 107194044

IUPACmethyl 5-amino-3-chloro-2-(1-pyridin-2-ylethylamino)benzoate
SMILESCOC(=O)c1cc(N)cc(Cl)c1NC(C)c1ccccn1
InChIInChI=1S/C15H16ClN3O2/c1-9(13-5-3-4-6-18-13)19-14-11(15(20)21-2)7-10(17)8-12(14)16/h3-9,19H,17H2,1-2H3
InChIKeyKYBVUEMRFCLJQT-UHFFFAOYSA-N
MW305.77 g/mol
LogP3.28
Rot. Bonds4

About methyl 5-amino-3-chloro-2-(1-pyridin-2-ylethylamino)benzoate

methyl 5-amino-3-chloro-2-(1-pyridin-2-ylethylamino)benzoate (PubChem CID 107194044) has the molecular formula C15H16ClN3O2 and a molecular weight of 305.77 g/mol. Its IUPAC name is methyl 5-amino-3-chloro-2-(1-pyridin-2-ylethylamino)benzoate.

Molecular Properties

Compound Namemethyl 5-amino-3-chloro-2-(1-pyridin-2-ylethylamino)benzoate
PubChem CID107194044
Molecular FormulaC15H16ClN3O2
Molecular Weight305.77 g/mol
Exact Mass305.09
IUPAC Namemethyl 5-amino-3-chloro-2-(1-pyridin-2-ylethylamino)benzoate
SMILESCOC(=O)c1cc(N)cc(Cl)c1NC(C)c1ccccn1
InChIInChI=1S/C15H16ClN3O2/c1-9(13-5-3-4-6-18-13)19-14-11(15(20)21-2)7-10(17)8-12(14)16/h3-9,19H,17H2,1-2H3
InChIKeyKYBVUEMRFCLJQT-UHFFFAOYSA-N
XLogP3.28
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.77
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-amino-2-(1-pyridin-2-ylethylamino)pyridine-3-carboxamide
CID 61360352
3-chloro-4-(1-pyridin-2-ylethylamino)benzoic acid
CID 63086633
methyl 3-(1-pyridin-2-ylethylamino)benzoate
CID 43139302
methyl 5-amino-3-chloro-2-[[1-(ethylamino)-1-oxopropan-2-yl]amino]benzoate
CID 107194963
5-amino-3-chloro-2-[1-(2-methylphenyl)ethylamino]benzamide
CID 107195073
methyl 5-amino-3-chloro-2-(4-ethylsulfanylbutan-2-ylamino)benzoate
CID 107196839
methyl 5-amino-3-chloro-2-(octan-4-ylamino)benzoate
CID 106028412
ethyl 5-amino-3-chloro-2-(3,3-dimethylbutan-2-ylamino)benzoate
CID 107196678
methyl 5-amino-3-chloro-2-[(2-ethoxy-2-methylpropyl)amino]benzoate
CID 107196914
4-amino-2-methoxy-N-[(1R)-1-pyridin-2-ylethyl]benzamide
CID 107207958
3-methyl-2-(1-pyridin-2-ylethylamino)benzoic acid
CID 107111886
4-chloro-2,5-dimethoxy-N-(1-pyridin-2-ylethyl)aniline
CID 43192168

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-3-chloro-2-(1-pyridin-2-ylethylamino)benzoate?
The IUPAC name of methyl 5-amino-3-chloro-2-(1-pyridin-2-ylethylamino)benzoate (CID 107194044) is methyl 5-amino-3-chloro-2-(1-pyridin-2-ylethylamino)benzoate.
What is the SMILES notation for methyl 5-amino-3-chloro-2-(1-pyridin-2-ylethylamino)benzoate?
The canonical SMILES for methyl 5-amino-3-chloro-2-(1-pyridin-2-ylethylamino)benzoate is COC(=O)c1cc(N)cc(Cl)c1NC(C)c1ccccn1.
What is the InChIKey of methyl 5-amino-3-chloro-2-(1-pyridin-2-ylethylamino)benzoate?
The InChIKey is KYBVUEMRFCLJQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3O2/c1-9(13-5-3-4-6-18-13)19-14-11(15(20)21-2)7-10(17)8-12(14)16/h3-9,19H,17H2,1-2H3.
What are the key properties of methyl 5-amino-3-chloro-2-(1-pyridin-2-ylethylamino)benzoate?
methyl 5-amino-3-chloro-2-(1-pyridin-2-ylethylamino)benzoate has a molecular weight of 305.77 g/mol, XLogP of 3.28, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-3-chloro-2-(1-pyridin-2-ylethylamino)benzoate is sourced from PubChem (CID 107194044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).