methyl 4-amino-3-[1-(3-chlorophenyl)ethylamino]benzoate

C16H17ClN2O2 — CID 82776037

IUPACmethyl 4-amino-3-[1-(3-chlorophenyl)ethylamino]benzoate
SMILESCOC(=O)c1ccc(N)c(NC(C)c2cccc(Cl)c2)c1
InChIInChI=1S/C16H17ClN2O2/c1-10(11-4-3-5-13(17)8-11)19-15-9-12(16(20)21-2)6-7-14(15)18/h3-10,19H,18H2,1-2H3
InChIKeyXIGBPWMAJVJUJO-UHFFFAOYSA-N
MW304.78 g/mol
LogP3.88
Rot. Bonds4

About methyl 4-amino-3-[1-(3-chlorophenyl)ethylamino]benzoate

methyl 4-amino-3-[1-(3-chlorophenyl)ethylamino]benzoate (PubChem CID 82776037) has the molecular formula C16H17ClN2O2 and a molecular weight of 304.78 g/mol. Its IUPAC name is methyl 4-amino-3-[1-(3-chlorophenyl)ethylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-amino-3-[1-(3-chlorophenyl)ethylamino]benzoate
PubChem CID82776037
Molecular FormulaC16H17ClN2O2
Molecular Weight304.78 g/mol
Exact Mass304.10
IUPAC Namemethyl 4-amino-3-[1-(3-chlorophenyl)ethylamino]benzoate
SMILESCOC(=O)c1ccc(N)c(NC(C)c2cccc(Cl)c2)c1
InChIInChI=1S/C16H17ClN2O2/c1-10(11-4-3-5-13(17)8-11)19-15-9-12(16(20)21-2)6-7-14(15)18/h3-10,19H,18H2,1-2H3
InChIKeyXIGBPWMAJVJUJO-UHFFFAOYSA-N
XLogP3.88
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.78
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-amino-3-[1-(3-chlorophenyl)ethylamino]benzamide
CID 63356730
methyl 2-[1-(3-chlorophenyl)ethylamino]benzoate
CID 43321995
methyl 4-amino-3-(1-thiophen-2-ylethylamino)benzoate
CID 82785539
4-chloro-3-[1-(3-chlorophenyl)ethylamino]-N-methylbenzamide
CID 43720989
methyl 3-[1-(4-chlorophenyl)ethylamino]-4-fluorobenzoate
CID 43684447
4-amino-3-[1-(3-fluorophenyl)ethylamino]-N-methylbenzamide
CID 63357263
methyl 4-amino-3-[(3-hydroxy-3-methylbutan-2-yl)amino]benzoate
CID 163242176
methyl 4-amino-3-(3-methylpentan-2-ylamino)benzoate
CID 82785073
4-amino-N-[(1S)-1-(3-chlorophenyl)ethyl]-3-methylbenzamide
CID 81371582
4-amino-3-chloro-N-[(1S)-1-(3-chlorophenyl)ethyl]benzamide
CID 81372128
3-N-[1-(3-chlorophenyl)ethyl]-2-methylbenzene-1,3-diamine
CID 55147569
methyl 4-amino-3-[1-(2,5-dimethylthiophen-3-yl)ethylamino]benzoate
CID 82777558

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-3-[1-(3-chlorophenyl)ethylamino]benzoate?
The IUPAC name of methyl 4-amino-3-[1-(3-chlorophenyl)ethylamino]benzoate (CID 82776037) is methyl 4-amino-3-[1-(3-chlorophenyl)ethylamino]benzoate.
What is the SMILES notation for methyl 4-amino-3-[1-(3-chlorophenyl)ethylamino]benzoate?
The canonical SMILES for methyl 4-amino-3-[1-(3-chlorophenyl)ethylamino]benzoate is COC(=O)c1ccc(N)c(NC(C)c2cccc(Cl)c2)c1.
What is the InChIKey of methyl 4-amino-3-[1-(3-chlorophenyl)ethylamino]benzoate?
The InChIKey is XIGBPWMAJVJUJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O2/c1-10(11-4-3-5-13(17)8-11)19-15-9-12(16(20)21-2)6-7-14(15)18/h3-10,19H,18H2,1-2H3.
What are the key properties of methyl 4-amino-3-[1-(3-chlorophenyl)ethylamino]benzoate?
methyl 4-amino-3-[1-(3-chlorophenyl)ethylamino]benzoate has a molecular weight of 304.78 g/mol, XLogP of 3.88, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-3-[1-(3-chlorophenyl)ethylamino]benzoate is sourced from PubChem (CID 82776037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).