methyl 3-amino-4-[2-(3-methylphenyl)ethylamino]benzoate

C17H20N2O2 — CID 62313420

IUPACmethyl 3-amino-4-[2-(3-methylphenyl)ethylamino]benzoate
SMILESCOC(=O)c1ccc(NCCc2cccc(C)c2)c(N)c1
InChIInChI=1S/C17H20N2O2/c1-12-4-3-5-13(10-12)8-9-19-16-7-6-14(11-15(16)18)17(20)21-2/h3-7,10-11,19H,8-9,18H2,1-2H3
InChIKeyBFIKJEJRBWVRGM-UHFFFAOYSA-N
MW284.36 g/mol
LogP3.02
Rot. Bonds5

About methyl 3-amino-4-[2-(3-methylphenyl)ethylamino]benzoate

methyl 3-amino-4-[2-(3-methylphenyl)ethylamino]benzoate (PubChem CID 62313420) has the molecular formula C17H20N2O2 and a molecular weight of 284.36 g/mol. Its IUPAC name is methyl 3-amino-4-[2-(3-methylphenyl)ethylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-amino-4-[2-(3-methylphenyl)ethylamino]benzoate
PubChem CID62313420
Molecular FormulaC17H20N2O2
Molecular Weight284.36 g/mol
Exact Mass284.15
IUPAC Namemethyl 3-amino-4-[2-(3-methylphenyl)ethylamino]benzoate
SMILESCOC(=O)c1ccc(NCCc2cccc(C)c2)c(N)c1
InChIInChI=1S/C17H20N2O2/c1-12-4-3-5-13(10-12)8-9-19-16-7-6-14(11-15(16)18)17(20)21-2/h3-7,10-11,19H,8-9,18H2,1-2H3
InChIKeyBFIKJEJRBWVRGM-UHFFFAOYSA-N
XLogP3.02
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 ≤ 53.02
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 4-amino-3-(2-phenylethylamino)benzoate
CID 82786010
1-N-[2-(3-methylphenyl)ethyl]-4-nitrobenzene-1,2-diamine
CID 62506976
1-[3-amino-4-(2-phenylethylamino)phenyl]ethanone
CID 96664330
methyl 5-amino-6-[2-(3-methylphenyl)ethylamino]pyridine-2-carboxylate
CID 114406367
methyl 4-amino-3-[(3-methylphenyl)methoxy]benzoate
CID 43380191
methyl 3-amino-4-(3,3,3-trifluoropropylamino)benzoate
CID 63227606
3-amino-4-[2-(3-bromophenyl)ethylamino]benzoic acid
CID 115127628
3-bromo-4-[2-(3-methylphenyl)ethylamino]benzoic acid
CID 82801091
methyl 3-amino-4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzoate
CID 80686280
methyl 3-amino-4-(2,5-dimethylanilino)benzoate
CID 61307779
methyl 3-amino-4-(phenylmethoxycarbonylamino)benzoate
CID 146261827
methyl 3-amino-4-(3-ethoxypropylamino)benzoate
CID 61305858

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-[2-(3-methylphenyl)ethylamino]benzoate?
The IUPAC name of methyl 3-amino-4-[2-(3-methylphenyl)ethylamino]benzoate (CID 62313420) is methyl 3-amino-4-[2-(3-methylphenyl)ethylamino]benzoate.
What is the SMILES notation for methyl 3-amino-4-[2-(3-methylphenyl)ethylamino]benzoate?
The canonical SMILES for methyl 3-amino-4-[2-(3-methylphenyl)ethylamino]benzoate is COC(=O)c1ccc(NCCc2cccc(C)c2)c(N)c1.
What is the InChIKey of methyl 3-amino-4-[2-(3-methylphenyl)ethylamino]benzoate?
The InChIKey is BFIKJEJRBWVRGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2/c1-12-4-3-5-13(10-12)8-9-19-16-7-6-14(11-15(16)18)17(20)21-2/h3-7,10-11,19H,8-9,18H2,1-2H3.
What are the key properties of methyl 3-amino-4-[2-(3-methylphenyl)ethylamino]benzoate?
methyl 3-amino-4-[2-(3-methylphenyl)ethylamino]benzoate has a molecular weight of 284.36 g/mol, XLogP of 3.02, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-[2-(3-methylphenyl)ethylamino]benzoate is sourced from PubChem (CID 62313420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).