3-[(2-methoxy-5-methylphenyl)methyl-methylamino]-3-methylbutanoic acid

C15H23NO3 — CID 117042414

IUPAC3-[(2-methoxy-5-methylphenyl)methyl-methylamino]-3-methylbutanoic acid
SMILESCOc1ccc(C)cc1CN(C)C(C)(C)CC(=O)O
InChIInChI=1S/C15H23NO3/c1-11-6-7-13(19-5)12(8-11)10-16(4)15(2,3)9-14(17)18/h6-8H,9-10H2,1-5H3,(H,17,18)
InChIKeyOILACAANTMSQLY-UHFFFAOYSA-N
MW265.35 g/mol
LogP2.69
Rot. Bonds6

About 3-[(2-methoxy-5-methylphenyl)methyl-methylamino]-3-methylbutanoic acid

3-[(2-methoxy-5-methylphenyl)methyl-methylamino]-3-methylbutanoic acid (PubChem CID 117042414) has the molecular formula C15H23NO3 and a molecular weight of 265.35 g/mol. Its IUPAC name is 3-[(2-methoxy-5-methylphenyl)methyl-methylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name3-[(2-methoxy-5-methylphenyl)methyl-methylamino]-3-methylbutanoic acid
PubChem CID117042414
Molecular FormulaC15H23NO3
Molecular Weight265.35 g/mol
Exact Mass265.17
IUPAC Name3-[(2-methoxy-5-methylphenyl)methyl-methylamino]-3-methylbutanoic acid
SMILESCOc1ccc(C)cc1CN(C)C(C)(C)CC(=O)O
InChIInChI=1S/C15H23NO3/c1-11-6-7-13(19-5)12(8-11)10-16(4)15(2,3)9-14(17)18/h6-8H,9-10H2,1-5H3,(H,17,18)
InChIKeyOILACAANTMSQLY-UHFFFAOYSA-N
XLogP2.69
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.35
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2-methoxy-5-methylphenyl)methyl-methylamino]-3-methylbutan-1-ol
CID 115134117
(2-methoxy-5-methylphenyl)methyl-methylcarbamic acid
CID 115170937
3-[[2-(2-methoxy-5-methylphenyl)acetyl]amino]-3-methylbutanoic acid
CID 64670700
3-[(2-methoxy-5-methylphenyl)methyl-methylsulfamoyl]propanoic acid
CID 43362202
1-[(2-methoxy-5-methylphenyl)methyl-methylamino]-2-methylpropan-2-ol
CID 78927372
3-[(5-bromo-2-methylphenyl)methyl-methylamino]-3-methylbutanoic acid
CID 117042440
2-[ethyl-[(2-methoxy-5-methylphenyl)methyl]amino]acetic acid
CID 54900678
4-amino-1-(2-methoxy-5-methylphenyl)-4-methylpentan-2-one
CID 116581195
N-[(2-methoxy-5-methylphenyl)methyl]-N,2-dimethylpropanamide
CID 60666350
2-amino-N-[(2-methoxy-5-methylphenyl)methyl]-N,3,3-trimethylbutanamide
CID 76896843
3-[(2-methoxy-5-methylphenyl)methylamino]-3-oxopropanoic acid
CID 115163375
4-(2-methoxy-5-methylphenyl)-2,2-dimethylbutanoic acid
CID 65298753

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methoxy-5-methylphenyl)methyl-methylamino]-3-methylbutanoic acid?
The IUPAC name of 3-[(2-methoxy-5-methylphenyl)methyl-methylamino]-3-methylbutanoic acid (CID 117042414) is 3-[(2-methoxy-5-methylphenyl)methyl-methylamino]-3-methylbutanoic acid.
What is the SMILES notation for 3-[(2-methoxy-5-methylphenyl)methyl-methylamino]-3-methylbutanoic acid?
The canonical SMILES for 3-[(2-methoxy-5-methylphenyl)methyl-methylamino]-3-methylbutanoic acid is COc1ccc(C)cc1CN(C)C(C)(C)CC(=O)O.
What is the InChIKey of 3-[(2-methoxy-5-methylphenyl)methyl-methylamino]-3-methylbutanoic acid?
The InChIKey is OILACAANTMSQLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3/c1-11-6-7-13(19-5)12(8-11)10-16(4)15(2,3)9-14(17)18/h6-8H,9-10H2,1-5H3,(H,17,18).
What are the key properties of 3-[(2-methoxy-5-methylphenyl)methyl-methylamino]-3-methylbutanoic acid?
3-[(2-methoxy-5-methylphenyl)methyl-methylamino]-3-methylbutanoic acid has a molecular weight of 265.35 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methoxy-5-methylphenyl)methyl-methylamino]-3-methylbutanoic acid is sourced from PubChem (CID 117042414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).