3-amino-2-[(3-cyanophenyl)methyl-methylamino]benzoic acid

C16H15N3O2 — CID 115934917

IUPAC3-amino-2-[(3-cyanophenyl)methyl-methylamino]benzoic acid
SMILESCN(Cc1cccc(C#N)c1)c1c(N)cccc1C(=O)O
InChIInChI=1S/C16H15N3O2/c1-19(10-12-5-2-4-11(8-12)9-17)15-13(16(20)21)6-3-7-14(15)18/h2-8H,10,18H2,1H3,(H,20,21)
InChIKeyNHCATUOCZZUXMD-UHFFFAOYSA-N
MW281.32 g/mol
LogP2.48
Rot. Bonds4

About 3-amino-2-[(3-cyanophenyl)methyl-methylamino]benzoic acid

3-amino-2-[(3-cyanophenyl)methyl-methylamino]benzoic acid (PubChem CID 115934917) has the molecular formula C16H15N3O2 and a molecular weight of 281.32 g/mol. Its IUPAC name is 3-amino-2-[(3-cyanophenyl)methyl-methylamino]benzoic acid.

Molecular Properties

Compound Name3-amino-2-[(3-cyanophenyl)methyl-methylamino]benzoic acid
PubChem CID115934917
Molecular FormulaC16H15N3O2
Molecular Weight281.32 g/mol
Exact Mass281.12
IUPAC Name3-amino-2-[(3-cyanophenyl)methyl-methylamino]benzoic acid
SMILESCN(Cc1cccc(C#N)c1)c1c(N)cccc1C(=O)O
InChIInChI=1S/C16H15N3O2/c1-19(10-12-5-2-4-11(8-12)9-17)15-13(16(20)21)6-3-7-14(15)18/h2-8H,10,18H2,1H3,(H,20,21)
InChIKeyNHCATUOCZZUXMD-UHFFFAOYSA-N
XLogP2.48
TPSA90.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 52.48
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

3-amino-2-[(4-fluorophenyl)methyl-methylamino]benzoic acid
CID 115934268
2-amino-5-[(3-cyanophenyl)methyl-methylamino]benzonitrile
CID 115499440
3-[[(3-cyanophenyl)methyl-methylamino]methyl]benzoic acid
CID 62970028
5-amino-2-[(3-cyanophenyl)methyl-methylamino]pyridine-3-carboxamide
CID 62983154
4-[(3-cyano-N-methylanilino)methyl]benzoic acid
CID 62981168
5-[[(3-cyanophenyl)methyl-methylamino]methyl]furan-2-carboxylic acid
CID 62970029
1-[(3-cyanophenyl)methyl]-1,3,3-trimethylurea
CID 112726627
N-[(3-cyanophenyl)methyl]-N-methylbenzamide
CID 47161976
3-[(2-amino-5-chloro-N-methylanilino)methyl]benzonitrile
CID 115468933
3-[[(6-acetyl-3-pyridinyl)-methylamino]methyl]benzonitrile
CID 83119462
2-[(3-cyanophenyl)methyl-methylamino]propanamide
CID 47170731
5-amino-2-chloro-N-[(3-cyanophenyl)methyl]-N-methylbenzamide
CID 61104833

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[(3-cyanophenyl)methyl-methylamino]benzoic acid?
The IUPAC name of 3-amino-2-[(3-cyanophenyl)methyl-methylamino]benzoic acid (CID 115934917) is 3-amino-2-[(3-cyanophenyl)methyl-methylamino]benzoic acid.
What is the SMILES notation for 3-amino-2-[(3-cyanophenyl)methyl-methylamino]benzoic acid?
The canonical SMILES for 3-amino-2-[(3-cyanophenyl)methyl-methylamino]benzoic acid is CN(Cc1cccc(C#N)c1)c1c(N)cccc1C(=O)O.
What is the InChIKey of 3-amino-2-[(3-cyanophenyl)methyl-methylamino]benzoic acid?
The InChIKey is NHCATUOCZZUXMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2/c1-19(10-12-5-2-4-11(8-12)9-17)15-13(16(20)21)6-3-7-14(15)18/h2-8H,10,18H2,1H3,(H,20,21).
What are the key properties of 3-amino-2-[(3-cyanophenyl)methyl-methylamino]benzoic acid?
3-amino-2-[(3-cyanophenyl)methyl-methylamino]benzoic acid has a molecular weight of 281.32 g/mol, XLogP of 2.48, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[(3-cyanophenyl)methyl-methylamino]benzoic acid is sourced from PubChem (CID 115934917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).