2-[(2,3,4-trimethoxyphenyl)methylamino]pentanoic acid

C15H23NO5 — CID 65054790

IUPAC2-[(2,3,4-trimethoxyphenyl)methylamino]pentanoic acid
SMILESCCCC(NCc1ccc(OC)c(OC)c1OC)C(=O)O
InChIInChI=1S/C15H23NO5/c1-5-6-11(15(17)18)16-9-10-7-8-12(19-2)14(21-4)13(10)20-3/h7-8,11,16H,5-6,9H2,1-4H3,(H,17,18)
InChIKeyLKDFMNWSNHIPQQ-UHFFFAOYSA-N
MW297.35 g/mol
LogP2.06
Rot. Bonds9

About 2-[(2,3,4-trimethoxyphenyl)methylamino]pentanoic acid

2-[(2,3,4-trimethoxyphenyl)methylamino]pentanoic acid (PubChem CID 65054790) has the molecular formula C15H23NO5 and a molecular weight of 297.35 g/mol. Its IUPAC name is 2-[(2,3,4-trimethoxyphenyl)methylamino]pentanoic acid.

Molecular Properties

Compound Name2-[(2,3,4-trimethoxyphenyl)methylamino]pentanoic acid
PubChem CID65054790
Molecular FormulaC15H23NO5
Molecular Weight297.35 g/mol
Exact Mass297.16
IUPAC Name2-[(2,3,4-trimethoxyphenyl)methylamino]pentanoic acid
SMILESCCCC(NCc1ccc(OC)c(OC)c1OC)C(=O)O
InChIInChI=1S/C15H23NO5/c1-5-6-11(15(17)18)16-9-10-7-8-12(19-2)14(21-4)13(10)20-3/h7-8,11,16H,5-6,9H2,1-4H3,(H,17,18)
InChIKeyLKDFMNWSNHIPQQ-UHFFFAOYSA-N
XLogP2.06
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2-methoxy-5-methylphenyl)methylamino]pentanoic acid
CID 43631579
N-pentan-2-yl-2-(2,3,4-trimethoxyphenyl)acetamide
CID 18089547
2-[(2,3,4-trimethoxyphenyl)methyl]hexanoic acid
CID 154057350
2-[(2-methoxy-5-methylphenyl)methylamino]hexanoic acid
CID 120510198
(2S)-2-[(2,4-dimethoxyphenyl)methylamino]hexanoic acid
CID 120511723
2-phenyl-2-[(2,3,4-trimethoxyphenyl)methylamino]ethanol
CID 3744836
2-[[3-(difluoromethoxy)-4-methoxyphenyl]methylamino]pentanoic acid
CID 65054789
3-methyl-N-[(2,3,4-trimethoxyphenyl)methyl]pentan-2-amine
CID 61463338
N-[(2,3,4-trimethoxyphenyl)methyl]acetamide
CID 18425632
3-ethyl-N-[(2,3,4-trimethoxyphenyl)methyl]pentan-2-amine
CID 63842268
3-methyl-2-[(2,3,4-trimethoxyphenyl)methylamino]butan-1-ol
CID 79254161
2-[(2,3-dichloro-4-fluorophenyl)methylamino]pentanoic acid
CID 122039793

Frequently Asked Questions

What is the IUPAC name of 2-[(2,3,4-trimethoxyphenyl)methylamino]pentanoic acid?
The IUPAC name of 2-[(2,3,4-trimethoxyphenyl)methylamino]pentanoic acid (CID 65054790) is 2-[(2,3,4-trimethoxyphenyl)methylamino]pentanoic acid.
What is the SMILES notation for 2-[(2,3,4-trimethoxyphenyl)methylamino]pentanoic acid?
The canonical SMILES for 2-[(2,3,4-trimethoxyphenyl)methylamino]pentanoic acid is CCCC(NCc1ccc(OC)c(OC)c1OC)C(=O)O.
What is the InChIKey of 2-[(2,3,4-trimethoxyphenyl)methylamino]pentanoic acid?
The InChIKey is LKDFMNWSNHIPQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO5/c1-5-6-11(15(17)18)16-9-10-7-8-12(19-2)14(21-4)13(10)20-3/h7-8,11,16H,5-6,9H2,1-4H3,(H,17,18).
What are the key properties of 2-[(2,3,4-trimethoxyphenyl)methylamino]pentanoic acid?
2-[(2,3,4-trimethoxyphenyl)methylamino]pentanoic acid has a molecular weight of 297.35 g/mol, XLogP of 2.06, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,3,4-trimethoxyphenyl)methylamino]pentanoic acid is sourced from PubChem (CID 65054790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).