2-[4-cyano-N-(cyclopropylmethyl)-3-methylanilino]acetic acid

C14H16N2O2 — CID 81274415

IUPAC2-[4-cyano-N-(cyclopropylmethyl)-3-methylanilino]acetic acid
SMILESCc1cc(N(CC(=O)O)CC2CC2)ccc1C#N
InChIInChI=1S/C14H16N2O2/c1-10-6-13(5-4-12(10)7-15)16(9-14(17)18)8-11-2-3-11/h4-6,11H,2-3,8-9H2,1H3,(H,17,18)
InChIKeyKDSMCFNZVICWID-UHFFFAOYSA-N
MW244.29 g/mol
LogP2.17
Rot. Bonds5

About 2-[4-cyano-N-(cyclopropylmethyl)-3-methylanilino]acetic acid

2-[4-cyano-N-(cyclopropylmethyl)-3-methylanilino]acetic acid (PubChem CID 81274415) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is 2-[4-cyano-N-(cyclopropylmethyl)-3-methylanilino]acetic acid.

Molecular Properties

Compound Name2-[4-cyano-N-(cyclopropylmethyl)-3-methylanilino]acetic acid
PubChem CID81274415
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Name2-[4-cyano-N-(cyclopropylmethyl)-3-methylanilino]acetic acid
SMILESCc1cc(N(CC(=O)O)CC2CC2)ccc1C#N
InChIInChI=1S/C14H16N2O2/c1-10-6-13(5-4-12(10)7-15)16(9-14(17)18)8-11-2-3-11/h4-6,11H,2-3,8-9H2,1H3,(H,17,18)
InChIKeyKDSMCFNZVICWID-UHFFFAOYSA-N
XLogP2.17
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-cyano-N-(cyclopropylmethyl)-3-methylanilino]acetic acid?
The IUPAC name of 2-[4-cyano-N-(cyclopropylmethyl)-3-methylanilino]acetic acid (CID 81274415) is 2-[4-cyano-N-(cyclopropylmethyl)-3-methylanilino]acetic acid.
What is the SMILES notation for 2-[4-cyano-N-(cyclopropylmethyl)-3-methylanilino]acetic acid?
The canonical SMILES for 2-[4-cyano-N-(cyclopropylmethyl)-3-methylanilino]acetic acid is Cc1cc(N(CC(=O)O)CC2CC2)ccc1C#N.
What is the InChIKey of 2-[4-cyano-N-(cyclopropylmethyl)-3-methylanilino]acetic acid?
The InChIKey is KDSMCFNZVICWID-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2/c1-10-6-13(5-4-12(10)7-15)16(9-14(17)18)8-11-2-3-11/h4-6,11H,2-3,8-9H2,1H3,(H,17,18).
What are the key properties of 2-[4-cyano-N-(cyclopropylmethyl)-3-methylanilino]acetic acid?
2-[4-cyano-N-(cyclopropylmethyl)-3-methylanilino]acetic acid has a molecular weight of 244.29 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-cyano-N-(cyclopropylmethyl)-3-methylanilino]acetic acid is sourced from PubChem (CID 81274415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).