4-(2-methoxy-4-propan-2-ylanilino)-2-methylbutanoic acid

C15H23NO3 — CID 115220531

IUPAC4-(2-methoxy-4-propan-2-ylanilino)-2-methylbutanoic acid
SMILESCOc1cc(C(C)C)ccc1NCCC(C)C(=O)O
InChIInChI=1S/C15H23NO3/c1-10(2)12-5-6-13(14(9-12)19-4)16-8-7-11(3)15(17)18/h5-6,9-11,16H,7-8H2,1-4H3,(H,17,18)
InChIKeyFLPIHVGTSVNNIW-UHFFFAOYSA-N
MW265.35 g/mol
LogP3.34
Rot. Bonds7

About 4-(2-methoxy-4-propan-2-ylanilino)-2-methylbutanoic acid

4-(2-methoxy-4-propan-2-ylanilino)-2-methylbutanoic acid (PubChem CID 115220531) has the molecular formula C15H23NO3 and a molecular weight of 265.35 g/mol. Its IUPAC name is 4-(2-methoxy-4-propan-2-ylanilino)-2-methylbutanoic acid.

Molecular Properties

Compound Name4-(2-methoxy-4-propan-2-ylanilino)-2-methylbutanoic acid
PubChem CID115220531
Molecular FormulaC15H23NO3
Molecular Weight265.35 g/mol
Exact Mass265.17
IUPAC Name4-(2-methoxy-4-propan-2-ylanilino)-2-methylbutanoic acid
SMILESCOc1cc(C(C)C)ccc1NCCC(C)C(=O)O
InChIInChI=1S/C15H23NO3/c1-10(2)12-5-6-13(14(9-12)19-4)16-8-7-11(3)15(17)18/h5-6,9-11,16H,7-8H2,1-4H3,(H,17,18)
InChIKeyFLPIHVGTSVNNIW-UHFFFAOYSA-N
XLogP3.34
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.35
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-4-(2-methyl-5-propan-2-ylanilino)butanoic acid
CID 115220542
4-(2,4-dimethoxy-3-methylanilino)-2-methylbutanoic acid
CID 115220535
3-(2-methoxy-4-propan-2-ylanilino)-2,2-dimethylpropanoic acid
CID 115136415
N'-(2-methoxy-4-propan-2-ylphenyl)-N-methylbutane-1,4-diamine
CID 115201692
(2-methoxy-4-propan-2-ylanilino)methanethiol
CID 115227622
1-[(2-methoxy-4-propan-2-ylanilino)methyl]cyclopropane-1-carboxylic acid
CID 115242735
2-[(2-methoxy-5-propan-2-ylanilino)methyl]butanoic acid
CID 115249687
N-(2-methoxy-4-propan-2-ylphenyl)propanamide
CID 110777573
2-methyl-4-(2,4,5-trimethylanilino)butanoic acid
CID 115220532
4-(3-bromo-4-methoxyanilino)-2-methylbutanoic acid
CID 115220506
2-cyano-N-(2-methoxy-4-propan-2-ylphenyl)butanamide
CID 115188135
2-methoxy-4-methyl-N-(3-methylbutyl)aniline
CID 60930975

Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxy-4-propan-2-ylanilino)-2-methylbutanoic acid?
The IUPAC name of 4-(2-methoxy-4-propan-2-ylanilino)-2-methylbutanoic acid (CID 115220531) is 4-(2-methoxy-4-propan-2-ylanilino)-2-methylbutanoic acid.
What is the SMILES notation for 4-(2-methoxy-4-propan-2-ylanilino)-2-methylbutanoic acid?
The canonical SMILES for 4-(2-methoxy-4-propan-2-ylanilino)-2-methylbutanoic acid is COc1cc(C(C)C)ccc1NCCC(C)C(=O)O.
What is the InChIKey of 4-(2-methoxy-4-propan-2-ylanilino)-2-methylbutanoic acid?
The InChIKey is FLPIHVGTSVNNIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3/c1-10(2)12-5-6-13(14(9-12)19-4)16-8-7-11(3)15(17)18/h5-6,9-11,16H,7-8H2,1-4H3,(H,17,18).
What are the key properties of 4-(2-methoxy-4-propan-2-ylanilino)-2-methylbutanoic acid?
4-(2-methoxy-4-propan-2-ylanilino)-2-methylbutanoic acid has a molecular weight of 265.35 g/mol, XLogP of 3.34, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxy-4-propan-2-ylanilino)-2-methylbutanoic acid is sourced from PubChem (CID 115220531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).