3-(2-methoxy-4-propan-2-ylanilino)-2,2-dimethylpropanoic acid

C15H23NO3 — CID 115136415

IUPAC3-(2-methoxy-4-propan-2-ylanilino)-2,2-dimethylpropanoic acid
SMILESCOc1cc(C(C)C)ccc1NCC(C)(C)C(=O)O
InChIInChI=1S/C15H23NO3/c1-10(2)11-6-7-12(13(8-11)19-5)16-9-15(3,4)14(17)18/h6-8,10,16H,9H2,1-5H3,(H,17,18)
InChIKeyWHWICWAFGLWZTF-UHFFFAOYSA-N
MW265.35 g/mol
LogP3.34
Rot. Bonds6

About 3-(2-methoxy-4-propan-2-ylanilino)-2,2-dimethylpropanoic acid

3-(2-methoxy-4-propan-2-ylanilino)-2,2-dimethylpropanoic acid (PubChem CID 115136415) has the molecular formula C15H23NO3 and a molecular weight of 265.35 g/mol. Its IUPAC name is 3-(2-methoxy-4-propan-2-ylanilino)-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-(2-methoxy-4-propan-2-ylanilino)-2,2-dimethylpropanoic acid
PubChem CID115136415
Molecular FormulaC15H23NO3
Molecular Weight265.35 g/mol
Exact Mass265.17
IUPAC Name3-(2-methoxy-4-propan-2-ylanilino)-2,2-dimethylpropanoic acid
SMILESCOc1cc(C(C)C)ccc1NCC(C)(C)C(=O)O
InChIInChI=1S/C15H23NO3/c1-10(2)11-6-7-12(13(8-11)19-5)16-9-15(3,4)14(17)18/h6-8,10,16H,9H2,1-5H3,(H,17,18)
InChIKeyWHWICWAFGLWZTF-UHFFFAOYSA-N
XLogP3.34
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
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

4-(2-methoxy-4-propan-2-ylanilino)-2-methylbutanoic acid
CID 115220531
(2-methoxy-4-propan-2-ylanilino)methanethiol
CID 115227622
1-[(2-methoxy-4-propan-2-ylanilino)methyl]cyclopropane-1-carboxylic acid
CID 115242735
N-(2-methoxy-4-propan-2-ylphenyl)propanamide
CID 110777573
3-(5-chloro-2-methoxyanilino)-2,2-dimethylpropanoic acid
CID 79630107
3-(4-chloro-2-methoxy-5-methylanilino)-2,2-dimethylpropanoic acid
CID 79628845
N'-(2-methoxy-4-propan-2-ylphenyl)-N-methylbutane-1,4-diamine
CID 115201692
3-(2,5-difluoro-4-methoxyanilino)-2,2-dimethylpropanoic acid
CID 115136445
1-amino-N-(2-methoxy-4-propan-2-ylphenyl)cyclopropane-1-carboxamide
CID 115189608
2-hydroxy-2-(2-methoxy-5-propan-2-ylphenyl)propanoic acid
CID 82117037
methyl 3-(2-methoxy-5-propan-2-ylphenyl)-2,2-dimethylpropanoate
CID 116927536
2-[(2-methoxy-5-propan-2-ylanilino)methyl]butanoic acid
CID 115249687

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxy-4-propan-2-ylanilino)-2,2-dimethylpropanoic acid?
The IUPAC name of 3-(2-methoxy-4-propan-2-ylanilino)-2,2-dimethylpropanoic acid (CID 115136415) is 3-(2-methoxy-4-propan-2-ylanilino)-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-(2-methoxy-4-propan-2-ylanilino)-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-(2-methoxy-4-propan-2-ylanilino)-2,2-dimethylpropanoic acid is COc1cc(C(C)C)ccc1NCC(C)(C)C(=O)O.
What is the InChIKey of 3-(2-methoxy-4-propan-2-ylanilino)-2,2-dimethylpropanoic acid?
The InChIKey is WHWICWAFGLWZTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3/c1-10(2)11-6-7-12(13(8-11)19-5)16-9-15(3,4)14(17)18/h6-8,10,16H,9H2,1-5H3,(H,17,18).
What are the key properties of 3-(2-methoxy-4-propan-2-ylanilino)-2,2-dimethylpropanoic acid?
3-(2-methoxy-4-propan-2-ylanilino)-2,2-dimethylpropanoic acid has a molecular weight of 265.35 g/mol, XLogP of 3.34, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxy-4-propan-2-ylanilino)-2,2-dimethylpropanoic acid is sourced from PubChem (CID 115136415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).