3-[N-(3,3-dimethylbutyl)-4-methylanilino]propanoic acid

C16H25NO2 — CID 54925474

IUPAC3-[N-(3,3-dimethylbutyl)-4-methylanilino]propanoic acid
SMILESCc1ccc(N(CCC(=O)O)CCC(C)(C)C)cc1
InChIInChI=1S/C16H25NO2/c1-13-5-7-14(8-6-13)17(11-9-15(18)19)12-10-16(2,3)4/h5-8H,9-12H2,1-4H3,(H,18,19)
InChIKeyXDZQOOCSCIMBFM-UHFFFAOYSA-N
MW263.38 g/mol
LogP3.71
Rot. Bonds6

About 3-[N-(3,3-dimethylbutyl)-4-methylanilino]propanoic acid

3-[N-(3,3-dimethylbutyl)-4-methylanilino]propanoic acid (PubChem CID 54925474) has the molecular formula C16H25NO2 and a molecular weight of 263.38 g/mol. Its IUPAC name is 3-[N-(3,3-dimethylbutyl)-4-methylanilino]propanoic acid.

Molecular Properties

Compound Name3-[N-(3,3-dimethylbutyl)-4-methylanilino]propanoic acid
PubChem CID54925474
Molecular FormulaC16H25NO2
Molecular Weight263.38 g/mol
Exact Mass263.19
IUPAC Name3-[N-(3,3-dimethylbutyl)-4-methylanilino]propanoic acid
SMILESCc1ccc(N(CCC(=O)O)CCC(C)(C)C)cc1
InChIInChI=1S/C16H25NO2/c1-13-5-7-14(8-6-13)17(11-9-15(18)19)12-10-16(2,3)4/h5-8H,9-12H2,1-4H3,(H,18,19)
InChIKeyXDZQOOCSCIMBFM-UHFFFAOYSA-N
XLogP3.71
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(N-(3-cyano-3-methylbutyl)-4-methylanilino)propanoic acid
CID 65253688
3-[4-methyl-N-(4,4,4-trifluorobutyl)anilino]propanoic acid
CID 115514606
3-[N-(2-ethylsulfonylethyl)-4-methylanilino]propanoic acid
CID 60839394
3-(4-methyl-N-prop-2-ynylanilino)propanoic acid
CID 60840079
3-[N-(cyanomethyl)-4-methylanilino]propanoic acid
CID 60838887
3-[N-(2-hydroxypropyl)-4-methylanilino]propanoic acid
CID 60886015
3-[N-(2-bromoprop-2-enyl)-4-methylanilino]propanoic acid
CID 60872837
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-(3,3-dimethylbutyl)-4-methylanilino]propanoic acid?
The IUPAC name of 3-[N-(3,3-dimethylbutyl)-4-methylanilino]propanoic acid (CID 54925474) is 3-[N-(3,3-dimethylbutyl)-4-methylanilino]propanoic acid.
What is the SMILES notation for 3-[N-(3,3-dimethylbutyl)-4-methylanilino]propanoic acid?
The canonical SMILES for 3-[N-(3,3-dimethylbutyl)-4-methylanilino]propanoic acid is Cc1ccc(N(CCC(=O)O)CCC(C)(C)C)cc1.
What is the InChIKey of 3-[N-(3,3-dimethylbutyl)-4-methylanilino]propanoic acid?
The InChIKey is XDZQOOCSCIMBFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2/c1-13-5-7-14(8-6-13)17(11-9-15(18)19)12-10-16(2,3)4/h5-8H,9-12H2,1-4H3,(H,18,19).
What are the key properties of 3-[N-(3,3-dimethylbutyl)-4-methylanilino]propanoic acid?
3-[N-(3,3-dimethylbutyl)-4-methylanilino]propanoic acid has a molecular weight of 263.38 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-(3,3-dimethylbutyl)-4-methylanilino]propanoic acid is sourced from PubChem (CID 54925474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).