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

C17H20N2O2 — CID 65488129

IUPACmethyl 3-amino-4-[methyl(2-phenylethyl)amino]benzoate
SMILESCOC(=O)c1ccc(N(C)CCc2ccccc2)c(N)c1
InChIInChI=1S/C17H20N2O2/c1-19(11-10-13-6-4-3-5-7-13)16-9-8-14(12-15(16)18)17(20)21-2/h3-9,12H,10-11,18H2,1-2H3
InChIKeyYMIXAWBKUDXFJV-UHFFFAOYSA-N
MW284.36 g/mol
LogP2.73
Rot. Bonds5

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

methyl 3-amino-4-[methyl(2-phenylethyl)amino]benzoate (PubChem CID 65488129) has the molecular formula C17H20N2O2 and a molecular weight of 284.36 g/mol. Its IUPAC name is methyl 3-amino-4-[methyl(2-phenylethyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 3-amino-4-[methyl(2-phenylethyl)amino]benzoate
PubChem CID65488129
Molecular FormulaC17H20N2O2
Molecular Weight284.36 g/mol
Exact Mass284.15
IUPAC Namemethyl 3-amino-4-[methyl(2-phenylethyl)amino]benzoate
SMILESCOC(=O)c1ccc(N(C)CCc2ccccc2)c(N)c1
InChIInChI=1S/C17H20N2O2/c1-19(11-10-13-6-4-3-5-7-13)16-9-8-14(12-15(16)18)17(20)21-2/h3-9,12H,10-11,18H2,1-2H3
InChIKeyYMIXAWBKUDXFJV-UHFFFAOYSA-N
XLogP2.73
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 52.73
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 3-amino-4-[methyl(2-thiophen-2-ylethyl)amino]benzoate
CID 79487908
methyl 3-amino-4-[cyclopentylmethyl(methyl)amino]benzoate
CID 55250036
methyl 4-amino-3-(2-phenylethylamino)benzoate
CID 82786010
methyl 3-amino-4-benzylsulfanylbenzoate
CID 61312286
methyl 3-amino-4-(N-ethyl-2-methylanilino)benzoate
CID 61306524
methyl 3-amino-4-[1-(dimethylamino)propan-2-yl-ethylamino]benzoate
CID 103190569
methyl 4-amino-3-[3-methoxypropyl(methyl)amino]benzoate
CID 82795630
methyl 4-amino-3-[methyl(2-methylsulfanylethyl)amino]benzoate
CID 112663478
2-amino-4-fluoro-5-[methyl(2-phenylethyl)amino]benzoic acid
CID 65488128
methyl 3-amino-4-[[benzyl(ethyl)amino]methyl]benzoate
CID 82165879
methyl 3-amino-4-(phenylmethoxycarbonylamino)benzoate
CID 146261827
methyl 3-amino-4-[ethyl(2-ethylbutyl)amino]benzoate
CID 61437988

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-[methyl(2-phenylethyl)amino]benzoate?
The IUPAC name of methyl 3-amino-4-[methyl(2-phenylethyl)amino]benzoate (CID 65488129) is methyl 3-amino-4-[methyl(2-phenylethyl)amino]benzoate.
What is the SMILES notation for methyl 3-amino-4-[methyl(2-phenylethyl)amino]benzoate?
The canonical SMILES for methyl 3-amino-4-[methyl(2-phenylethyl)amino]benzoate is COC(=O)c1ccc(N(C)CCc2ccccc2)c(N)c1.
What is the InChIKey of methyl 3-amino-4-[methyl(2-phenylethyl)amino]benzoate?
The InChIKey is YMIXAWBKUDXFJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2/c1-19(11-10-13-6-4-3-5-7-13)16-9-8-14(12-15(16)18)17(20)21-2/h3-9,12H,10-11,18H2,1-2H3.
What are the key properties of methyl 3-amino-4-[methyl(2-phenylethyl)amino]benzoate?
methyl 3-amino-4-[methyl(2-phenylethyl)amino]benzoate has a molecular weight of 284.36 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-[methyl(2-phenylethyl)amino]benzoate is sourced from PubChem (CID 65488129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).