2-[(3-hydroxy-4-methoxyphenyl)methylamino]hexanoic acid

C14H21NO4 — CID 120510164

IUPAC2-[(3-hydroxy-4-methoxyphenyl)methylamino]hexanoic acid
SMILESCCCCC(NCc1ccc(OC)c(O)c1)C(=O)O
InChIInChI=1S/C14H21NO4/c1-3-4-5-11(14(17)18)15-9-10-6-7-13(19-2)12(16)8-10/h6-8,11,15-16H,3-5,9H2,1-2H3,(H,17,18)
InChIKeyIYPFPGOAYPRHEQ-UHFFFAOYSA-N
MW267.32 g/mol
LogP2.13
Rot. Bonds8

About 2-[(3-hydroxy-4-methoxyphenyl)methylamino]hexanoic acid

2-[(3-hydroxy-4-methoxyphenyl)methylamino]hexanoic acid (PubChem CID 120510164) has the molecular formula C14H21NO4 and a molecular weight of 267.32 g/mol. Its IUPAC name is 2-[(3-hydroxy-4-methoxyphenyl)methylamino]hexanoic acid.

Molecular Properties

Compound Name2-[(3-hydroxy-4-methoxyphenyl)methylamino]hexanoic acid
PubChem CID120510164
Molecular FormulaC14H21NO4
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Name2-[(3-hydroxy-4-methoxyphenyl)methylamino]hexanoic acid
SMILESCCCCC(NCc1ccc(OC)c(O)c1)C(=O)O
InChIInChI=1S/C14H21NO4/c1-3-4-5-11(14(17)18)15-9-10-6-7-13(19-2)12(16)8-10/h6-8,11,15-16H,3-5,9H2,1-2H3,(H,17,18)
InChIKeyIYPFPGOAYPRHEQ-UHFFFAOYSA-N
XLogP2.13
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]hexanoic acid
CID 120511758
(2S)-2-[(3-hydroxy-4-methoxybenzoyl)amino]hexanoic acid
CID 107144546
2-[(2-methoxy-5-methylphenyl)methylamino]hexanoic acid
CID 120510198
(2S)-2-[(3,4-dibromophenyl)methylamino]hexanoic acid
CID 120511710
2-[(4-hydroxy-3-methoxyphenyl)methylamino]butanoic acid
CID 82364241
2-[(3,4-dimethoxyphenyl)methylamino]butanoic acid
CID 64668160
2-[[3-(difluoromethoxy)-4-methoxyphenyl]methylamino]pentanoic acid
CID 65054789
2-[(4-bromo-3-methylphenyl)methylamino]hexanoic acid
CID 120510240
(2R)-2-(benzylamino)hexanoic acid
CID 129366307
(2S)-2-[(2,4-dimethoxyphenyl)methylamino]hexanoic acid
CID 120511723
2-[(3-ethoxy-4-hydroxyphenyl)methylamino]pentanoic acid
CID 65055711
methyl (2S)-2-[(3-hydroxy-4-methoxyphenyl)methylamino]propanoate
CID 43723581

Frequently Asked Questions

What is the IUPAC name of 2-[(3-hydroxy-4-methoxyphenyl)methylamino]hexanoic acid?
The IUPAC name of 2-[(3-hydroxy-4-methoxyphenyl)methylamino]hexanoic acid (CID 120510164) is 2-[(3-hydroxy-4-methoxyphenyl)methylamino]hexanoic acid.
What is the SMILES notation for 2-[(3-hydroxy-4-methoxyphenyl)methylamino]hexanoic acid?
The canonical SMILES for 2-[(3-hydroxy-4-methoxyphenyl)methylamino]hexanoic acid is CCCCC(NCc1ccc(OC)c(O)c1)C(=O)O.
What is the InChIKey of 2-[(3-hydroxy-4-methoxyphenyl)methylamino]hexanoic acid?
The InChIKey is IYPFPGOAYPRHEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4/c1-3-4-5-11(14(17)18)15-9-10-6-7-13(19-2)12(16)8-10/h6-8,11,15-16H,3-5,9H2,1-2H3,(H,17,18).
What are the key properties of 2-[(3-hydroxy-4-methoxyphenyl)methylamino]hexanoic acid?
2-[(3-hydroxy-4-methoxyphenyl)methylamino]hexanoic acid has a molecular weight of 267.32 g/mol, XLogP of 2.13, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-hydroxy-4-methoxyphenyl)methylamino]hexanoic acid is sourced from PubChem (CID 120510164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).