2-[(2,5-dimethoxyphenyl)methylamino]butanoic acid

C13H19NO4 — CID 82364659

IUPAC2-[(2,5-dimethoxyphenyl)methylamino]butanoic acid
SMILESCCC(NCc1cc(OC)ccc1OC)C(=O)O
InChIInChI=1S/C13H19NO4/c1-4-11(13(15)16)14-8-9-7-10(17-2)5-6-12(9)18-3/h5-7,11,14H,4,8H2,1-3H3,(H,15,16)
InChIKeyNFBUCSZKIKOZNJ-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.66
Rot. Bonds7

About 2-[(2,5-dimethoxyphenyl)methylamino]butanoic acid

2-[(2,5-dimethoxyphenyl)methylamino]butanoic acid (PubChem CID 82364659) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is 2-[(2,5-dimethoxyphenyl)methylamino]butanoic acid.

Molecular Properties

Compound Name2-[(2,5-dimethoxyphenyl)methylamino]butanoic acid
PubChem CID82364659
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name2-[(2,5-dimethoxyphenyl)methylamino]butanoic acid
SMILESCCC(NCc1cc(OC)ccc1OC)C(=O)O
InChIInChI=1S/C13H19NO4/c1-4-11(13(15)16)14-8-9-7-10(17-2)5-6-12(9)18-3/h5-7,11,14H,4,8H2,1-3H3,(H,15,16)
InChIKeyNFBUCSZKIKOZNJ-UHFFFAOYSA-N
XLogP1.66
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[(2,5-dimethoxyphenyl)methylamino]propanoic acid
CID 51690896
N-[(2,5-dimethoxyphenyl)methyl]butan-2-amine
CID 43177332
2-[(3,4-dimethoxyphenyl)methylamino]butanoic acid
CID 64668160
2-[(2,5-dimethoxyphenyl)methylamino]-N,4-dimethylpentanamide
CID 43750741
(2S)-2-[(2,4-dimethoxyphenyl)methylamino]hexanoic acid
CID 120511723
ethyl 2-[(2,4-dimethoxyphenyl)methylamino]butanoate
CID 64669981
2-[(2-methoxy-5-methylphenyl)methylamino]pentanoic acid
CID 43631579
N-[(2,5-dimethoxyphenyl)methyl]-1-phenylpropan-1-amine
CID 62050261
3-[(2,5-dimethoxyphenyl)methylamino]pentan-1-ol
CID 111449137
2-[(2,5-dimethoxybenzoyl)amino]butanoic acid
CID 43387399
2-[[2-(2-methoxy-5-methylphenyl)acetyl]amino]butanoic acid
CID 43388197
2-[[2-(5-chloro-2-methoxyphenyl)acetyl]amino]butanoic acid
CID 43388208

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dimethoxyphenyl)methylamino]butanoic acid?
The IUPAC name of 2-[(2,5-dimethoxyphenyl)methylamino]butanoic acid (CID 82364659) is 2-[(2,5-dimethoxyphenyl)methylamino]butanoic acid.
What is the SMILES notation for 2-[(2,5-dimethoxyphenyl)methylamino]butanoic acid?
The canonical SMILES for 2-[(2,5-dimethoxyphenyl)methylamino]butanoic acid is CCC(NCc1cc(OC)ccc1OC)C(=O)O.
What is the InChIKey of 2-[(2,5-dimethoxyphenyl)methylamino]butanoic acid?
The InChIKey is NFBUCSZKIKOZNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-4-11(13(15)16)14-8-9-7-10(17-2)5-6-12(9)18-3/h5-7,11,14H,4,8H2,1-3H3,(H,15,16).
What are the key properties of 2-[(2,5-dimethoxyphenyl)methylamino]butanoic acid?
2-[(2,5-dimethoxyphenyl)methylamino]butanoic acid has a molecular weight of 253.30 g/mol, XLogP of 1.66, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dimethoxyphenyl)methylamino]butanoic acid is sourced from PubChem (CID 82364659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).