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

C17H20N2O2 — CID 115544640

IUPACmethyl 2-amino-3-[methyl-[(4-methylphenyl)methyl]amino]benzoate
SMILESCOC(=O)c1cccc(N(C)Cc2ccc(C)cc2)c1N
InChIInChI=1S/C17H20N2O2/c1-12-7-9-13(10-8-12)11-19(2)15-6-4-5-14(16(15)18)17(20)21-3/h4-10H,11,18H2,1-3H3
InChIKeyTVPVLRMNTKLQRH-UHFFFAOYSA-N
MW284.36 g/mol
LogP3.00
Rot. Bonds4

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

methyl 2-amino-3-[methyl-[(4-methylphenyl)methyl]amino]benzoate (PubChem CID 115544640) has the molecular formula C17H20N2O2 and a molecular weight of 284.36 g/mol. Its IUPAC name is methyl 2-amino-3-[methyl-[(4-methylphenyl)methyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-amino-3-[methyl-[(4-methylphenyl)methyl]amino]benzoate
PubChem CID115544640
Molecular FormulaC17H20N2O2
Molecular Weight284.36 g/mol
Exact Mass284.15
IUPAC Namemethyl 2-amino-3-[methyl-[(4-methylphenyl)methyl]amino]benzoate
SMILESCOC(=O)c1cccc(N(C)Cc2ccc(C)cc2)c1N
InChIInChI=1S/C17H20N2O2/c1-12-7-9-13(10-8-12)11-19(2)15-6-4-5-14(16(15)18)17(20)21-3/h4-10H,11,18H2,1-3H3
InChIKeyTVPVLRMNTKLQRH-UHFFFAOYSA-N
XLogP3.00
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 53.00
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

methyl 5-amino-2-[methyl-[(4-methylphenyl)methyl]amino]benzoate
CID 61305683
methyl 2-[(4-methoxyphenyl)methyl-methylamino]benzoate
CID 62028058
methyl 2-amino-3-[[2-(ethylamino)-2-oxoethyl]-methylamino]benzoate
CID 115545415
methyl 2-amino-3-[benzyl(ethyl)amino]benzoate
CID 115544694
2-amino-3-[benzyl(methyl)amino]benzamide
CID 115544396
methyl 2-amino-3-[methyl-[2-oxo-2-(propylamino)ethyl]amino]benzoate
CID 115545185
methyl 2-amino-3-[bis(2-amino-2-oxoethyl)amino]benzoate
CID 115545965
methyl 2-[(2,5-dimethylphenyl)methyl-methylamino]benzoate
CID 63469902
methyl 2-[methyl-[(5-methyl-3-pyridinyl)methyl]amino]benzoate
CID 102878528
methyl 2-amino-3-(4-methoxy-N-methylanilino)benzoate
CID 115545752
methyl 5-amino-2-[(4-chlorophenyl)methyl-methylamino]benzoate
CID 61415055
methyl 2-amino-3-[2-(dimethylamino)ethyl-propylamino]benzoate
CID 115545739

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-[methyl-[(4-methylphenyl)methyl]amino]benzoate?
The IUPAC name of methyl 2-amino-3-[methyl-[(4-methylphenyl)methyl]amino]benzoate (CID 115544640) is methyl 2-amino-3-[methyl-[(4-methylphenyl)methyl]amino]benzoate.
What is the SMILES notation for methyl 2-amino-3-[methyl-[(4-methylphenyl)methyl]amino]benzoate?
The canonical SMILES for methyl 2-amino-3-[methyl-[(4-methylphenyl)methyl]amino]benzoate is COC(=O)c1cccc(N(C)Cc2ccc(C)cc2)c1N.
What is the InChIKey of methyl 2-amino-3-[methyl-[(4-methylphenyl)methyl]amino]benzoate?
The InChIKey is TVPVLRMNTKLQRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2/c1-12-7-9-13(10-8-12)11-19(2)15-6-4-5-14(16(15)18)17(20)21-3/h4-10H,11,18H2,1-3H3.
What are the key properties of methyl 2-amino-3-[methyl-[(4-methylphenyl)methyl]amino]benzoate?
methyl 2-amino-3-[methyl-[(4-methylphenyl)methyl]amino]benzoate has a molecular weight of 284.36 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-[methyl-[(4-methylphenyl)methyl]amino]benzoate is sourced from PubChem (CID 115544640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).