2-[4-amino-3-(cyanomethyl)anilino]acetic acid

C10H11N3O2 — CID 102624226

IUPAC2-[4-amino-3-(cyanomethyl)anilino]acetic acid
SMILESN#CCc1cc(NCC(=O)O)ccc1N
InChIInChI=1S/C10H11N3O2/c11-4-3-7-5-8(1-2-9(7)12)13-6-10(14)15/h1-2,5,13H,3,6,12H2,(H,14,15)
InChIKeyPGLIGYQUOHNLSX-UHFFFAOYSA-N
MW205.22 g/mol
LogP0.83
Rot. Bonds4

About 2-[4-amino-3-(cyanomethyl)anilino]acetic acid

2-[4-amino-3-(cyanomethyl)anilino]acetic acid (PubChem CID 102624226) has the molecular formula C10H11N3O2 and a molecular weight of 205.22 g/mol. Its IUPAC name is 2-[4-amino-3-(cyanomethyl)anilino]acetic acid.

Molecular Properties

Compound Name2-[4-amino-3-(cyanomethyl)anilino]acetic acid
PubChem CID102624226
Molecular FormulaC10H11N3O2
Molecular Weight205.22 g/mol
Exact Mass205.09
IUPAC Name2-[4-amino-3-(cyanomethyl)anilino]acetic acid
SMILESN#CCc1cc(NCC(=O)O)ccc1N
InChIInChI=1S/C10H11N3O2/c11-4-3-7-5-8(1-2-9(7)12)13-6-10(14)15/h1-2,5,13H,3,6,12H2,(H,14,15)
InChIKeyPGLIGYQUOHNLSX-UHFFFAOYSA-N
XLogP0.83
TPSA99.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.22
LogP ≤ 50.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-amino-3-(cyanomethyl)anilino]-N-tert-butylacetamide
CID 102624567
2-[2-amino-5-(methylamino)phenyl]acetonitrile
CID 102623706
2-[2-amino-5-(6-hydroxyhexylamino)phenyl]acetonitrile
CID 107843953
2-[2-amino-5-(2-phenylethylamino)phenyl]acetonitrile
CID 102623736
2-[2-amino-5-(2-hydroxybutylamino)phenyl]acetonitrile
CID 102624703
2-[2-amino-5-[(3-hydroxycyclobutyl)methylamino]phenyl]acetonitrile
CID 102624464
2-[2-amino-5-[[1-(hydroxymethyl)cyclohexyl]methylamino]phenyl]acetonitrile
CID 102624620
N-[3-[4-amino-3-(cyanomethyl)anilino]propyl]methanesulfonamide
CID 106333705
2-[2-amino-5-[(2-hydroxycyclopentyl)methylamino]phenyl]acetonitrile
CID 102624457
2-[2-amino-5-[2-(3,5-difluorophenyl)ethylamino]phenyl]acetonitrile
CID 102624259
2-[2-amino-5-(3-methylsulfanylpropylamino)phenyl]acetonitrile
CID 102624367
2-[2-amino-5-[(3-hydroxy-2-methylbutan-2-yl)amino]phenyl]acetonitrile
CID 102624720

Frequently Asked Questions

What is the IUPAC name of 2-[4-amino-3-(cyanomethyl)anilino]acetic acid?
The IUPAC name of 2-[4-amino-3-(cyanomethyl)anilino]acetic acid (CID 102624226) is 2-[4-amino-3-(cyanomethyl)anilino]acetic acid.
What is the SMILES notation for 2-[4-amino-3-(cyanomethyl)anilino]acetic acid?
The canonical SMILES for 2-[4-amino-3-(cyanomethyl)anilino]acetic acid is N#CCc1cc(NCC(=O)O)ccc1N.
What is the InChIKey of 2-[4-amino-3-(cyanomethyl)anilino]acetic acid?
The InChIKey is PGLIGYQUOHNLSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O2/c11-4-3-7-5-8(1-2-9(7)12)13-6-10(14)15/h1-2,5,13H,3,6,12H2,(H,14,15).
What are the key properties of 2-[4-amino-3-(cyanomethyl)anilino]acetic acid?
2-[4-amino-3-(cyanomethyl)anilino]acetic acid has a molecular weight of 205.22 g/mol, XLogP of 0.83, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-amino-3-(cyanomethyl)anilino]acetic acid is sourced from PubChem (CID 102624226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).