4-[(4-methoxy-2,5-dimethylphenyl)methylamino]-3-methylbutanoic acid

C15H23NO3 — CID 115219916

IUPAC4-[(4-methoxy-2,5-dimethylphenyl)methylamino]-3-methylbutanoic acid
SMILESCOc1cc(C)c(CNCC(C)CC(=O)O)cc1C
InChIInChI=1S/C15H23NO3/c1-10(5-15(17)18)8-16-9-13-6-12(3)14(19-4)7-11(13)2/h6-7,10,16H,5,8-9H2,1-4H3,(H,17,18)
InChIKeyVAVBUHIUAJXIIN-UHFFFAOYSA-N
MW265.35 g/mol
LogP2.51
Rot. Bonds7

About 4-[(4-methoxy-2,5-dimethylphenyl)methylamino]-3-methylbutanoic acid

4-[(4-methoxy-2,5-dimethylphenyl)methylamino]-3-methylbutanoic acid (PubChem CID 115219916) has the molecular formula C15H23NO3 and a molecular weight of 265.35 g/mol. Its IUPAC name is 4-[(4-methoxy-2,5-dimethylphenyl)methylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name4-[(4-methoxy-2,5-dimethylphenyl)methylamino]-3-methylbutanoic acid
PubChem CID115219916
Molecular FormulaC15H23NO3
Molecular Weight265.35 g/mol
Exact Mass265.17
IUPAC Name4-[(4-methoxy-2,5-dimethylphenyl)methylamino]-3-methylbutanoic acid
SMILESCOc1cc(C)c(CNCC(C)CC(=O)O)cc1C
InChIInChI=1S/C15H23NO3/c1-10(5-15(17)18)8-16-9-13-6-12(3)14(19-4)7-11(13)2/h6-7,10,16H,5,8-9H2,1-4H3,(H,17,18)
InChIKeyVAVBUHIUAJXIIN-UHFFFAOYSA-N
XLogP2.51
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 ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(4-methoxy-3-methylphenyl)methylamino]-3-methylbutanoic acid
CID 115219897
4-(4-methoxy-2,5-dimethylanilino)-3-methylbutanoic acid
CID 115219700
3-[(4-methoxy-2,5-dimethylphenyl)methylamino]propanoic acid
CID 98784083
methyl 2-[(4-methoxy-2,5-dimethylphenyl)methylamino]acetate
CID 115232862
1-[(4-methoxy-2,5-dimethylphenyl)methylamino]propan-2-one
CID 115234701
2-[[(4-methoxy-2,5-dimethylphenyl)methylamino]methyl]-3-methylbutanenitrile
CID 115254466
2-[(4,5-dimethoxy-2-methylphenyl)methylamino]acetic acid
CID 43465736
[(4-methoxy-2,5-dimethylphenyl)methylamino]methanethiol
CID 115227904
2-amino-3-[(2-methoxy-4,5-dimethylphenyl)methylamino]propanoic acid
CID 115240667
N-[(4,5-dimethoxy-2-methylphenyl)methyl]-2-methylbutane-1,4-diamine
CID 115202575
3-(ethylamino)-4-(4-methoxy-2,5-dimethylphenyl)butanoic acid
CID 82351161
4-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-3-methylbutanoic acid
CID 116926751

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methoxy-2,5-dimethylphenyl)methylamino]-3-methylbutanoic acid?
The IUPAC name of 4-[(4-methoxy-2,5-dimethylphenyl)methylamino]-3-methylbutanoic acid (CID 115219916) is 4-[(4-methoxy-2,5-dimethylphenyl)methylamino]-3-methylbutanoic acid.
What is the SMILES notation for 4-[(4-methoxy-2,5-dimethylphenyl)methylamino]-3-methylbutanoic acid?
The canonical SMILES for 4-[(4-methoxy-2,5-dimethylphenyl)methylamino]-3-methylbutanoic acid is COc1cc(C)c(CNCC(C)CC(=O)O)cc1C.
What is the InChIKey of 4-[(4-methoxy-2,5-dimethylphenyl)methylamino]-3-methylbutanoic acid?
The InChIKey is VAVBUHIUAJXIIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3/c1-10(5-15(17)18)8-16-9-13-6-12(3)14(19-4)7-11(13)2/h6-7,10,16H,5,8-9H2,1-4H3,(H,17,18).
What are the key properties of 4-[(4-methoxy-2,5-dimethylphenyl)methylamino]-3-methylbutanoic acid?
4-[(4-methoxy-2,5-dimethylphenyl)methylamino]-3-methylbutanoic acid has a molecular weight of 265.35 g/mol, XLogP of 2.51, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methoxy-2,5-dimethylphenyl)methylamino]-3-methylbutanoic acid is sourced from PubChem (CID 115219916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).