methyl 2-amino-3-(4-propylanilino)benzoate

C17H20N2O2 — CID 115544787

IUPACmethyl 2-amino-3-(4-propylanilino)benzoate
SMILESCCCc1ccc(Nc2cccc(C(=O)OC)c2N)cc1
InChIInChI=1S/C17H20N2O2/c1-3-5-12-8-10-13(11-9-12)19-15-7-4-6-14(16(15)18)17(20)21-2/h4,6-11,19H,3,5,18H2,1-2H3
InChIKeyZUYWPTMGCNLTIE-UHFFFAOYSA-N
MW284.36 g/mol
LogP3.75
Rot. Bonds5

About methyl 2-amino-3-(4-propylanilino)benzoate

methyl 2-amino-3-(4-propylanilino)benzoate (PubChem CID 115544787) has the molecular formula C17H20N2O2 and a molecular weight of 284.36 g/mol. Its IUPAC name is methyl 2-amino-3-(4-propylanilino)benzoate.

Molecular Properties

Compound Namemethyl 2-amino-3-(4-propylanilino)benzoate
PubChem CID115544787
Molecular FormulaC17H20N2O2
Molecular Weight284.36 g/mol
Exact Mass284.15
IUPAC Namemethyl 2-amino-3-(4-propylanilino)benzoate
SMILESCCCc1ccc(Nc2cccc(C(=O)OC)c2N)cc1
InChIInChI=1S/C17H20N2O2/c1-3-5-12-8-10-13(11-9-12)19-15-7-4-6-14(16(15)18)17(20)21-2/h4,6-11,19H,3,5,18H2,1-2H3
InChIKeyZUYWPTMGCNLTIE-UHFFFAOYSA-N
XLogP3.75
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 53.75
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

methyl 2-amino-3-(4-ethylanilino)benzoate
CID 115544514
methyl 2-amino-3-[4-(cyanomethyl)anilino]benzoate
CID 115545835
methyl 2-amino-3-(4-methylanilino)benzoate
CID 113332500
methyl 2-amino-3-(4-methoxyanilino)benzoate
CID 115544118
methyl 2-amino-3-(2-ethylanilino)benzoate
CID 115544520
2-amino-3-(4-ethylanilino)benzamide
CID 113332480
methyl 2-amino-5-(4-propylanilino)benzoate
CID 63425762
methyl 2-amino-3-[(4-ethylphenyl)methylamino]benzoate
CID 106900672
methyl 2-amino-3-(2,3-dihydro-1H-inden-5-ylamino)benzoate
CID 115544378
methyl 2-amino-3-(3-fluoro-2-methylanilino)benzoate
CID 115545598
methyl 2-amino-3-(3-cyanoanilino)benzoate
CID 115544463
methyl 2-[[5-amino-6-(4-ethylanilino)pyrimidin-4-yl]amino]benzoate
CID 22544319

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-(4-propylanilino)benzoate?
The IUPAC name of methyl 2-amino-3-(4-propylanilino)benzoate (CID 115544787) is methyl 2-amino-3-(4-propylanilino)benzoate.
What is the SMILES notation for methyl 2-amino-3-(4-propylanilino)benzoate?
The canonical SMILES for methyl 2-amino-3-(4-propylanilino)benzoate is CCCc1ccc(Nc2cccc(C(=O)OC)c2N)cc1.
What is the InChIKey of methyl 2-amino-3-(4-propylanilino)benzoate?
The InChIKey is ZUYWPTMGCNLTIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2/c1-3-5-12-8-10-13(11-9-12)19-15-7-4-6-14(16(15)18)17(20)21-2/h4,6-11,19H,3,5,18H2,1-2H3.
What are the key properties of methyl 2-amino-3-(4-propylanilino)benzoate?
methyl 2-amino-3-(4-propylanilino)benzoate has a molecular weight of 284.36 g/mol, XLogP of 3.75, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-(4-propylanilino)benzoate is sourced from PubChem (CID 115544787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).