2-[(3-ethoxy-4-hydroxyphenyl)methylamino]pentanoic acid

C14H21NO4 — CID 65055711

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

About 2-[(3-ethoxy-4-hydroxyphenyl)methylamino]pentanoic acid

2-[(3-ethoxy-4-hydroxyphenyl)methylamino]pentanoic acid (PubChem CID 65055711) has the molecular formula C14H21NO4 and a molecular weight of 267.32 g/mol. Its IUPAC name is 2-[(3-ethoxy-4-hydroxyphenyl)methylamino]pentanoic acid.

Molecular Properties

Compound Name2-[(3-ethoxy-4-hydroxyphenyl)methylamino]pentanoic acid
PubChem CID65055711
Molecular FormulaC14H21NO4
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Name2-[(3-ethoxy-4-hydroxyphenyl)methylamino]pentanoic acid
SMILESCCCC(NCc1ccc(O)c(OCC)c1)C(=O)O
InChIInChI=1S/C14H21NO4/c1-3-5-11(14(17)18)15-9-10-6-7-12(16)13(8-10)19-4-2/h6-8,11,15-16H,3-5,9H2,1-2H3,(H,17,18)
InChIKeyXSQNTOWTWJFBPS-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

2-[(3,4-diethoxyphenyl)methylamino]-3-hydroxypropanoic acid
CID 82364737
2-[(4-hydroxy-3-methoxyphenyl)methylamino]butanoic acid
CID 82364241
2-ethoxy-4-[(hex-1-yn-3-ylamino)methyl]phenol
CID 106227055
2-[(3-ethoxy-4-propoxyphenyl)methylamino]butanoic acid
CID 82364745
2-[(3-ethoxy-4-methoxyphenyl)methylamino]butanoic acid
CID 82364722
2-[(3,4-dimethylphenyl)methylamino]pentanoic acid
CID 54977543
2-ethoxy-4-[[[(1R)-2-hydroxy-1-phenylethyl]amino]methyl]phenol
CID 107862653
3-[(3-ethoxy-4-hydroxyphenyl)methylamino]butanamide
CID 115676860
2-[[3-(difluoromethoxy)-4-methoxyphenyl]methylamino]pentanoic acid
CID 65054789
2-[(3-hydroxy-4-methoxyphenyl)methylamino]hexanoic acid
CID 120510164
4-[(but-3-yn-2-ylamino)methyl]-2-ethoxyphenol
CID 114415445
2-ethoxy-4-(methylaminomethyl)phenol
CID 16776359

Frequently Asked Questions

What is the IUPAC name of 2-[(3-ethoxy-4-hydroxyphenyl)methylamino]pentanoic acid?
The IUPAC name of 2-[(3-ethoxy-4-hydroxyphenyl)methylamino]pentanoic acid (CID 65055711) is 2-[(3-ethoxy-4-hydroxyphenyl)methylamino]pentanoic acid.
What is the SMILES notation for 2-[(3-ethoxy-4-hydroxyphenyl)methylamino]pentanoic acid?
The canonical SMILES for 2-[(3-ethoxy-4-hydroxyphenyl)methylamino]pentanoic acid is CCCC(NCc1ccc(O)c(OCC)c1)C(=O)O.
What is the InChIKey of 2-[(3-ethoxy-4-hydroxyphenyl)methylamino]pentanoic acid?
The InChIKey is XSQNTOWTWJFBPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4/c1-3-5-11(14(17)18)15-9-10-6-7-12(16)13(8-10)19-4-2/h6-8,11,15-16H,3-5,9H2,1-2H3,(H,17,18).
What are the key properties of 2-[(3-ethoxy-4-hydroxyphenyl)methylamino]pentanoic acid?
2-[(3-ethoxy-4-hydroxyphenyl)methylamino]pentanoic 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-ethoxy-4-hydroxyphenyl)methylamino]pentanoic acid is sourced from PubChem (CID 65055711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).