3-(N-(3-cyano-3-methylbutyl)-4-methylanilino)propanoic acid

C16H22N2O2 — CID 65253688

IUPAC3-(N-(3-cyano-3-methylbutyl)-4-methylanilino)propanoic acid
SMILESCc1ccc(N(CCC(=O)O)CCC(C)(C)C#N)cc1
InChIInChI=1S/C16H22N2O2/c1-13-4-6-14(7-5-13)18(10-8-15(19)20)11-9-16(2,3)12-17/h4-7H,8-11H2,1-3H3,(H,19,20)
InChIKeyHOUXOQIMFFHTIB-UHFFFAOYSA-N
MW274.36 g/mol
LogP3.22
Rot. Bonds7

About 3-(N-(3-cyano-3-methylbutyl)-4-methylanilino)propanoic acid

3-(N-(3-cyano-3-methylbutyl)-4-methylanilino)propanoic acid (PubChem CID 65253688) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 3-(N-(3-cyano-3-methylbutyl)-4-methylanilino)propanoic acid.

Molecular Properties

Compound Name3-(N-(3-cyano-3-methylbutyl)-4-methylanilino)propanoic acid
PubChem CID65253688
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name3-(N-(3-cyano-3-methylbutyl)-4-methylanilino)propanoic acid
SMILESCc1ccc(N(CCC(=O)O)CCC(C)(C)C#N)cc1
InChIInChI=1S/C16H22N2O2/c1-13-4-6-14(7-5-13)18(10-8-15(19)20)11-9-16(2,3)12-17/h4-7H,8-11H2,1-3H3,(H,19,20)
InChIKeyHOUXOQIMFFHTIB-UHFFFAOYSA-N
XLogP3.22
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

3-[N-(3,3-dimethylbutyl)-4-methylanilino]propanoic acid
CID 54925474
3-[N-(cyanomethyl)-4-methylanilino]propanoic acid
CID 60838887
3-[4-methyl-N-(4,4,4-trifluorobutyl)anilino]propanoic acid
CID 115514606
3-(4-methyl-N-prop-2-ynylanilino)propanoic acid
CID 60840079
3-[N-(2-ethylsulfonylethyl)-4-methylanilino]propanoic acid
CID 60839394
3-[N-(2-bromoprop-2-enyl)-4-methylanilino]propanoic acid
CID 60872837
3-[N-(2-hydroxypropyl)-4-methylanilino]propanoic acid
CID 60886015
3-[N-[3-(2-methoxyethoxy)propyl]-4-methylanilino]propanoic acid
CID 103410820
2-[4-methyl-N-(3,3,3-trifluoropropyl)anilino]acetic acid
CID 64566736
3-(N-(3-amino-2-methyl-3-oxopropyl)-4-methylanilino)propanoic acid
CID 54925476
3-(N-[2-(2-acetylhydrazinyl)-2-oxoethyl]-4-methylanilino)propanoic acid
CID 60839400
3-[4-tert-butyl-N-(3-methylbutyl)anilino]propanoic acid
CID 82319128

Frequently Asked Questions

What is the IUPAC name of 3-(N-(3-cyano-3-methylbutyl)-4-methylanilino)propanoic acid?
The IUPAC name of 3-(N-(3-cyano-3-methylbutyl)-4-methylanilino)propanoic acid (CID 65253688) is 3-(N-(3-cyano-3-methylbutyl)-4-methylanilino)propanoic acid.
What is the SMILES notation for 3-(N-(3-cyano-3-methylbutyl)-4-methylanilino)propanoic acid?
The canonical SMILES for 3-(N-(3-cyano-3-methylbutyl)-4-methylanilino)propanoic acid is Cc1ccc(N(CCC(=O)O)CCC(C)(C)C#N)cc1.
What is the InChIKey of 3-(N-(3-cyano-3-methylbutyl)-4-methylanilino)propanoic acid?
The InChIKey is HOUXOQIMFFHTIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-13-4-6-14(7-5-13)18(10-8-15(19)20)11-9-16(2,3)12-17/h4-7H,8-11H2,1-3H3,(H,19,20).
What are the key properties of 3-(N-(3-cyano-3-methylbutyl)-4-methylanilino)propanoic acid?
3-(N-(3-cyano-3-methylbutyl)-4-methylanilino)propanoic acid has a molecular weight of 274.36 g/mol, XLogP of 3.22, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-(3-cyano-3-methylbutyl)-4-methylanilino)propanoic acid is sourced from PubChem (CID 65253688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).