3-amino-4-[cyanomethyl(methyl)amino]benzoic acid

C10H11N3O2 — CID 63117517

IUPAC3-amino-4-[cyanomethyl(methyl)amino]benzoic acid
SMILESCN(CC#N)c1ccc(C(=O)O)cc1N
InChIInChI=1S/C10H11N3O2/c1-13(5-4-11)9-3-2-7(10(14)15)6-8(9)12/h2-3,6H,5,12H2,1H3,(H,14,15)
InChIKeyKNVDOJOKSDZDSA-UHFFFAOYSA-N
MW205.22 g/mol
LogP0.93
Rot. Bonds3

About 3-amino-4-[cyanomethyl(methyl)amino]benzoic acid

3-amino-4-[cyanomethyl(methyl)amino]benzoic acid (PubChem CID 63117517) has the molecular formula C10H11N3O2 and a molecular weight of 205.22 g/mol. Its IUPAC name is 3-amino-4-[cyanomethyl(methyl)amino]benzoic acid.

Molecular Properties

Compound Name3-amino-4-[cyanomethyl(methyl)amino]benzoic acid
PubChem CID63117517
Molecular FormulaC10H11N3O2
Molecular Weight205.22 g/mol
Exact Mass205.09
IUPAC Name3-amino-4-[cyanomethyl(methyl)amino]benzoic acid
SMILESCN(CC#N)c1ccc(C(=O)O)cc1N
InChIInChI=1S/C10H11N3O2/c1-13(5-4-11)9-3-2-7(10(14)15)6-8(9)12/h2-3,6H,5,12H2,1H3,(H,14,15)
InChIKeyKNVDOJOKSDZDSA-UHFFFAOYSA-N
XLogP0.93
TPSA90.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.22
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-[ethyl(methyl)amino]benzoic acid
CID 60990166
3-amino-4-[1-cyanopropan-2-yl(methyl)amino]benzoic acid
CID 63228412
3-amino-4-[methyl(2-methylbutyl)amino]benzoic acid
CID 60989618
3-amino-4-[methyl(3-methylsulfonylpropyl)amino]benzoic acid
CID 63191426
3-amino-4-[heptyl(methyl)amino]benzoic acid
CID 63117413
3-amino-4-[2-cyanoethyl(methyl)amino]-N,N-dimethylbenzamide
CID 82990189
3-amino-4-[tert-butylsulfonyl(methyl)amino]benzoic acid
CID 63688590
3-amino-4-[[ethyl(methyl)carbamoyl]-methylamino]benzoic acid
CID 79159795
3-amino-4-[methyl(1H-pyrrol-3-ylmethyl)amino]benzoic acid
CID 115127624
3-amino-4-[(5-chloro-2-fluorophenyl)methyl-methylamino]benzoic acid
CID 103046894
3-amino-4-[2,2-dimethylpropanoyl(methyl)amino]benzoic acid
CID 63117218
3-amino-4-[methyl-[(2-methylfuran-3-yl)methyl]amino]benzoic acid
CID 61424468

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[cyanomethyl(methyl)amino]benzoic acid?
The IUPAC name of 3-amino-4-[cyanomethyl(methyl)amino]benzoic acid (CID 63117517) is 3-amino-4-[cyanomethyl(methyl)amino]benzoic acid.
What is the SMILES notation for 3-amino-4-[cyanomethyl(methyl)amino]benzoic acid?
The canonical SMILES for 3-amino-4-[cyanomethyl(methyl)amino]benzoic acid is CN(CC#N)c1ccc(C(=O)O)cc1N.
What is the InChIKey of 3-amino-4-[cyanomethyl(methyl)amino]benzoic acid?
The InChIKey is KNVDOJOKSDZDSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O2/c1-13(5-4-11)9-3-2-7(10(14)15)6-8(9)12/h2-3,6H,5,12H2,1H3,(H,14,15).
What are the key properties of 3-amino-4-[cyanomethyl(methyl)amino]benzoic acid?
3-amino-4-[cyanomethyl(methyl)amino]benzoic acid has a molecular weight of 205.22 g/mol, XLogP of 0.93, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[cyanomethyl(methyl)amino]benzoic acid is sourced from PubChem (CID 63117517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).