3-(4-cyano-3-methyl-N-propan-2-ylanilino)propanoic acid

C14H18N2O2 — CID 81274416

IUPAC3-(4-cyano-3-methyl-N-propan-2-ylanilino)propanoic acid
SMILESCc1cc(N(CCC(=O)O)C(C)C)ccc1C#N
InChIInChI=1S/C14H18N2O2/c1-10(2)16(7-6-14(17)18)13-5-4-12(9-15)11(3)8-13/h4-5,8,10H,6-7H2,1-3H3,(H,17,18)
InChIKeyXBTKASBCCPOPRC-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.56
Rot. Bonds5

About 3-(4-cyano-3-methyl-N-propan-2-ylanilino)propanoic acid

3-(4-cyano-3-methyl-N-propan-2-ylanilino)propanoic acid (PubChem CID 81274416) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is 3-(4-cyano-3-methyl-N-propan-2-ylanilino)propanoic acid.

Molecular Properties

Compound Name3-(4-cyano-3-methyl-N-propan-2-ylanilino)propanoic acid
PubChem CID81274416
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name3-(4-cyano-3-methyl-N-propan-2-ylanilino)propanoic acid
SMILESCc1cc(N(CCC(=O)O)C(C)C)ccc1C#N
InChIInChI=1S/C14H18N2O2/c1-10(2)16(7-6-14(17)18)13-5-4-12(9-15)11(3)8-13/h4-5,8,10H,6-7H2,1-3H3,(H,17,18)
InChIKeyXBTKASBCCPOPRC-UHFFFAOYSA-N
XLogP2.56
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-carbamoyl-3-methyl-N-propan-2-ylanilino)butanoic acid
CID 81273386
2-(4-cyano-N,3-dimethylanilino)butanoic acid
CID 81273602
4-[(4-cyano-3-methylphenyl)sulfonyl-methylamino]butanoic acid
CID 106831543
(4-cyano-3-methylphenyl)-phenylcarbamic acid
CID 126683768
3-(3-cyano-2-nitro-N-propan-2-ylanilino)propanoic acid
CID 104717320
3-(5-cyano-2-nitro-N-propan-2-ylanilino)propanoic acid
CID 104712830
2-(4-cyano-N,3-dimethylanilino)-N,N-dimethylacetamide
CID 81282642
2-[4-cyano-N-(cyclopropylmethyl)-3-methylanilino]acetic acid
CID 81274415
2-methyl-4-[methyl(2-methylsulfonylethyl)amino]benzonitrile
CID 81282010
3-[(5-cyano-2-pyridinyl)-propan-2-ylamino]propanoic acid
CID 54925557
3-[(6-cyano-2-pyridinyl)-propan-2-ylamino]propanoic acid
CID 64588348
2-[butan-2-yl-(4-cyano-3-methylphenyl)sulfonylamino]acetic acid
CID 106831548

Frequently Asked Questions

What is the IUPAC name of 3-(4-cyano-3-methyl-N-propan-2-ylanilino)propanoic acid?
The IUPAC name of 3-(4-cyano-3-methyl-N-propan-2-ylanilino)propanoic acid (CID 81274416) is 3-(4-cyano-3-methyl-N-propan-2-ylanilino)propanoic acid.
What is the SMILES notation for 3-(4-cyano-3-methyl-N-propan-2-ylanilino)propanoic acid?
The canonical SMILES for 3-(4-cyano-3-methyl-N-propan-2-ylanilino)propanoic acid is Cc1cc(N(CCC(=O)O)C(C)C)ccc1C#N.
What is the InChIKey of 3-(4-cyano-3-methyl-N-propan-2-ylanilino)propanoic acid?
The InChIKey is XBTKASBCCPOPRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-10(2)16(7-6-14(17)18)13-5-4-12(9-15)11(3)8-13/h4-5,8,10H,6-7H2,1-3H3,(H,17,18).
What are the key properties of 3-(4-cyano-3-methyl-N-propan-2-ylanilino)propanoic acid?
3-(4-cyano-3-methyl-N-propan-2-ylanilino)propanoic acid has a molecular weight of 246.31 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-cyano-3-methyl-N-propan-2-ylanilino)propanoic acid is sourced from PubChem (CID 81274416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).