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

C11H13N3O2 — CID 102624225

IUPAC2-[4-amino-3-(cyanomethyl)-N-methylanilino]acetic acid
SMILESCN(CC(=O)O)c1ccc(N)c(CC#N)c1
InChIInChI=1S/C11H13N3O2/c1-14(7-11(15)16)9-2-3-10(13)8(6-9)4-5-12/h2-3,6H,4,7,13H2,1H3,(H,15,16)
InChIKeyFMJNXCKQKGYMNL-UHFFFAOYSA-N
MW219.24 g/mol
LogP0.86
Rot. Bonds4

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

2-[4-amino-3-(cyanomethyl)-N-methylanilino]acetic acid (PubChem CID 102624225) has the molecular formula C11H13N3O2 and a molecular weight of 219.24 g/mol. Its IUPAC name is 2-[4-amino-3-(cyanomethyl)-N-methylanilino]acetic acid.

Molecular Properties

Compound Name2-[4-amino-3-(cyanomethyl)-N-methylanilino]acetic acid
PubChem CID102624225
Molecular FormulaC11H13N3O2
Molecular Weight219.24 g/mol
Exact Mass219.10
IUPAC Name2-[4-amino-3-(cyanomethyl)-N-methylanilino]acetic acid
SMILESCN(CC(=O)O)c1ccc(N)c(CC#N)c1
InChIInChI=1S/C11H13N3O2/c1-14(7-11(15)16)9-2-3-10(13)8(6-9)4-5-12/h2-3,6H,4,7,13H2,1H3,(H,15,16)
InChIKeyFMJNXCKQKGYMNL-UHFFFAOYSA-N
XLogP0.86
TPSA90.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-amino-3-(cyanomethyl)-N-methylanilino]acetic acid?
The IUPAC name of 2-[4-amino-3-(cyanomethyl)-N-methylanilino]acetic acid (CID 102624225) is 2-[4-amino-3-(cyanomethyl)-N-methylanilino]acetic acid.
What is the SMILES notation for 2-[4-amino-3-(cyanomethyl)-N-methylanilino]acetic acid?
The canonical SMILES for 2-[4-amino-3-(cyanomethyl)-N-methylanilino]acetic acid is CN(CC(=O)O)c1ccc(N)c(CC#N)c1.
What is the InChIKey of 2-[4-amino-3-(cyanomethyl)-N-methylanilino]acetic acid?
The InChIKey is FMJNXCKQKGYMNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2/c1-14(7-11(15)16)9-2-3-10(13)8(6-9)4-5-12/h2-3,6H,4,7,13H2,1H3,(H,15,16).
What are the key properties of 2-[4-amino-3-(cyanomethyl)-N-methylanilino]acetic acid?
2-[4-amino-3-(cyanomethyl)-N-methylanilino]acetic acid has a molecular weight of 219.24 g/mol, XLogP of 0.86, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-amino-3-(cyanomethyl)-N-methylanilino]acetic acid is sourced from PubChem (CID 102624225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).