2-amino-6-[[methyl-[(2-methylphenyl)methyl]amino]methyl]benzoic acid

C17H20N2O2 — CID 104824358

IUPAC2-amino-6-[[methyl-[(2-methylphenyl)methyl]amino]methyl]benzoic acid
SMILESCc1ccccc1CN(C)Cc1cccc(N)c1C(=O)O
InChIInChI=1S/C17H20N2O2/c1-12-6-3-4-7-13(12)10-19(2)11-14-8-5-9-15(18)16(14)17(20)21/h3-9H,10-11,18H2,1-2H3,(H,20,21)
InChIKeyONJWARWLIWVBHB-UHFFFAOYSA-N
MW284.36 g/mol
LogP2.91
Rot. Bonds5

About 2-amino-6-[[methyl-[(2-methylphenyl)methyl]amino]methyl]benzoic acid

2-amino-6-[[methyl-[(2-methylphenyl)methyl]amino]methyl]benzoic acid (PubChem CID 104824358) has the molecular formula C17H20N2O2 and a molecular weight of 284.36 g/mol. Its IUPAC name is 2-amino-6-[[methyl-[(2-methylphenyl)methyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name2-amino-6-[[methyl-[(2-methylphenyl)methyl]amino]methyl]benzoic acid
PubChem CID104824358
Molecular FormulaC17H20N2O2
Molecular Weight284.36 g/mol
Exact Mass284.15
IUPAC Name2-amino-6-[[methyl-[(2-methylphenyl)methyl]amino]methyl]benzoic acid
SMILESCc1ccccc1CN(C)Cc1cccc(N)c1C(=O)O
InChIInChI=1S/C17H20N2O2/c1-12-6-3-4-7-13(12)10-19(2)11-14-8-5-9-15(18)16(14)17(20)21/h3-9H,10-11,18H2,1-2H3,(H,20,21)
InChIKeyONJWARWLIWVBHB-UHFFFAOYSA-N
XLogP2.91
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-amino-6-[[(4-bromophenyl)methyl-methylamino]methyl]benzoic acid
CID 104824428
2-amino-6-[[methyl(thiophen-2-ylmethyl)amino]methyl]benzoic acid
CID 104824329
2-amino-6-[[(3-fluorophenyl)methyl-methylamino]methyl]benzoic acid
CID 104824281
2-amino-6-[[methyl(thiophen-3-ylmethyl)amino]methyl]benzoic acid
CID 104824331
2-amino-6-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]benzoic acid
CID 104824459
2-amino-6-[[methyl(pyridin-3-ylmethyl)amino]methyl]benzoic acid
CID 104824341
2-amino-6-[(2-methylphenoxy)methyl]benzoic acid
CID 104825317
2-amino-6-[[cyclopentyl(methyl)amino]methyl]benzoic acid
CID 104824298
2-amino-6-[[bis(2-amino-2-oxoethyl)amino]methyl]benzoic acid
CID 104824645
ethane;2-[methyl-[(2-methylphenyl)methyl]amino]acetamide
CID 142212202
2-[2-[methyl-[(2-methylphenyl)methyl]amino]ethyl]benzoic acid
CID 104548755
N-[(2-aminophenyl)methyl]-N,2,6-trimethylbenzamide
CID 107999875

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[[methyl-[(2-methylphenyl)methyl]amino]methyl]benzoic acid?
The IUPAC name of 2-amino-6-[[methyl-[(2-methylphenyl)methyl]amino]methyl]benzoic acid (CID 104824358) is 2-amino-6-[[methyl-[(2-methylphenyl)methyl]amino]methyl]benzoic acid.
What is the SMILES notation for 2-amino-6-[[methyl-[(2-methylphenyl)methyl]amino]methyl]benzoic acid?
The canonical SMILES for 2-amino-6-[[methyl-[(2-methylphenyl)methyl]amino]methyl]benzoic acid is Cc1ccccc1CN(C)Cc1cccc(N)c1C(=O)O.
What is the InChIKey of 2-amino-6-[[methyl-[(2-methylphenyl)methyl]amino]methyl]benzoic acid?
The InChIKey is ONJWARWLIWVBHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2/c1-12-6-3-4-7-13(12)10-19(2)11-14-8-5-9-15(18)16(14)17(20)21/h3-9H,10-11,18H2,1-2H3,(H,20,21).
What are the key properties of 2-amino-6-[[methyl-[(2-methylphenyl)methyl]amino]methyl]benzoic acid?
2-amino-6-[[methyl-[(2-methylphenyl)methyl]amino]methyl]benzoic acid has a molecular weight of 284.36 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[[methyl-[(2-methylphenyl)methyl]amino]methyl]benzoic acid is sourced from PubChem (CID 104824358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).