2-[(2-butoxyphenyl)methyl-methylamino]propanoic acid

C15H23NO3 — CID 122036759

IUPAC2-[(2-butoxyphenyl)methyl-methylamino]propanoic acid
SMILESCCCCOc1ccccc1CN(C)C(C)C(=O)O
InChIInChI=1S/C15H23NO3/c1-4-5-10-19-14-9-7-6-8-13(14)11-16(3)12(2)15(17)18/h6-9,12H,4-5,10-11H2,1-3H3,(H,17,18)
InChIKeyPHJQELZKXHUOSL-UHFFFAOYSA-N
MW265.35 g/mol
LogP2.77
Rot. Bonds8

About 2-[(2-butoxyphenyl)methyl-methylamino]propanoic acid

2-[(2-butoxyphenyl)methyl-methylamino]propanoic acid (PubChem CID 122036759) has the molecular formula C15H23NO3 and a molecular weight of 265.35 g/mol. Its IUPAC name is 2-[(2-butoxyphenyl)methyl-methylamino]propanoic acid.

Molecular Properties

Compound Name2-[(2-butoxyphenyl)methyl-methylamino]propanoic acid
PubChem CID122036759
Molecular FormulaC15H23NO3
Molecular Weight265.35 g/mol
Exact Mass265.17
IUPAC Name2-[(2-butoxyphenyl)methyl-methylamino]propanoic acid
SMILESCCCCOc1ccccc1CN(C)C(C)C(=O)O
InChIInChI=1S/C15H23NO3/c1-4-5-10-19-14-9-7-6-8-13(14)11-16(3)12(2)15(17)18/h6-9,12H,4-5,10-11H2,1-3H3,(H,17,18)
InChIKeyPHJQELZKXHUOSL-UHFFFAOYSA-N
XLogP2.77
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.35
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(2-ethoxyphenyl)methyl-methylamino]propanoic acid
CID 92930759
2-[(2-hydroxyphenyl)methyl-methylamino]propanoic acid
CID 65060241
1-(2-butoxyphenyl)propan-2-one
CID 82161473
2-[(2-cyclopentyloxyphenyl)methyl-methylamino]propanoic acid
CID 122036930
2-[methyl-[(2-methylphenyl)methyl]amino]propanoic acid
CID 61412127
2-[[5-bromo-2-(2-ethoxyethoxy)phenyl]methyl-methylamino]propanoic acid
CID 122036938
(2R)-2-[methyl(naphthalen-1-ylmethyl)amino]propanoic acid
CID 94522375
2-acetamido-3-(2-butoxyphenyl)propanoic acid
CID 54846912
3-(2-butoxyphenyl)-2-(2-methoxyphenyl)propanoic acid
CID 83954492
2-[methyl-[[2-(2-methylphenyl)phenyl]methyl]amino]propanoic acid
CID 122036926
2-[methyl-[2-(4-propoxyphenoxy)ethyl]amino]propanoic acid;hydrochloride
CID 119913696
2-[(2-methoxyphenyl)methyl-methylamino]-N,N-dimethylpropanamide
CID 78815655

Frequently Asked Questions

What is the IUPAC name of 2-[(2-butoxyphenyl)methyl-methylamino]propanoic acid?
The IUPAC name of 2-[(2-butoxyphenyl)methyl-methylamino]propanoic acid (CID 122036759) is 2-[(2-butoxyphenyl)methyl-methylamino]propanoic acid.
What is the SMILES notation for 2-[(2-butoxyphenyl)methyl-methylamino]propanoic acid?
The canonical SMILES for 2-[(2-butoxyphenyl)methyl-methylamino]propanoic acid is CCCCOc1ccccc1CN(C)C(C)C(=O)O.
What is the InChIKey of 2-[(2-butoxyphenyl)methyl-methylamino]propanoic acid?
The InChIKey is PHJQELZKXHUOSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3/c1-4-5-10-19-14-9-7-6-8-13(14)11-16(3)12(2)15(17)18/h6-9,12H,4-5,10-11H2,1-3H3,(H,17,18).
What are the key properties of 2-[(2-butoxyphenyl)methyl-methylamino]propanoic acid?
2-[(2-butoxyphenyl)methyl-methylamino]propanoic acid has a molecular weight of 265.35 g/mol, XLogP of 2.77, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-butoxyphenyl)methyl-methylamino]propanoic acid is sourced from PubChem (CID 122036759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).