3-[2-hydroxyethyl(methyl)amino]-4-(4-methoxyphenyl)butanoic acid

C14H21NO4 — CID 82352335

IUPAC3-[2-hydroxyethyl(methyl)amino]-4-(4-methoxyphenyl)butanoic acid
SMILESCOc1ccc(CC(CC(=O)O)N(C)CCO)cc1
InChIInChI=1S/C14H21NO4/c1-15(7-8-16)12(10-14(17)18)9-11-3-5-13(19-2)6-4-11/h3-6,12,16H,7-10H2,1-2H3,(H,17,18)
InChIKeyIIIHFBAOJJLPPW-UHFFFAOYSA-N
MW267.32 g/mol
LogP1.01
Rot. Bonds8

About 3-[2-hydroxyethyl(methyl)amino]-4-(4-methoxyphenyl)butanoic acid

3-[2-hydroxyethyl(methyl)amino]-4-(4-methoxyphenyl)butanoic acid (PubChem CID 82352335) has the molecular formula C14H21NO4 and a molecular weight of 267.32 g/mol. Its IUPAC name is 3-[2-hydroxyethyl(methyl)amino]-4-(4-methoxyphenyl)butanoic acid.

Molecular Properties

Compound Name3-[2-hydroxyethyl(methyl)amino]-4-(4-methoxyphenyl)butanoic acid
PubChem CID82352335
Molecular FormulaC14H21NO4
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Name3-[2-hydroxyethyl(methyl)amino]-4-(4-methoxyphenyl)butanoic acid
SMILESCOc1ccc(CC(CC(=O)O)N(C)CCO)cc1
InChIInChI=1S/C14H21NO4/c1-15(7-8-16)12(10-14(17)18)9-11-3-5-13(19-2)6-4-11/h3-6,12,16H,7-10H2,1-2H3,(H,17,18)
InChIKeyIIIHFBAOJJLPPW-UHFFFAOYSA-N
XLogP1.01
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(diethylamino)-4-(4-methoxyphenyl)butanoic acid
CID 82352334
3-(2-hydroxyethylamino)-4-(4-methoxyphenyl)butanoic acid
CID 82350647
4-(6-methoxynaphthalen-2-yl)-3-methylbutanoic acid
CID 116926814
4-(4-chlorophenyl)-3-[ethyl(2-hydroxyethyl)amino]butanoic acid
CID 82352266
3-[2-hydroxy-5-(2-hydroxyethyl)phenyl]-3-(4-methoxyphenyl)propanoic acid
CID 102501166
3-[[3-(4-methoxyphenyl)-2-methylpropyl]carbamoyl-methylamino]propanoic acid
CID 122008074
3-(diethylamino)-4-(4-ethoxyphenyl)butanoic acid
CID 82352344
3-(4-methoxyphenyl)-2-methylpropanoic acid
CID 10535804
2-[2-(4-methoxyphenyl)ethyl-methylamino]propanoic acid
CID 62638720
3-[3-hydroxypropyl-[(4-methoxyphenyl)methyl]amino]propanoic acid
CID 82330132
3-(diethylamino)-4-(4-propan-2-yloxyphenyl)butanoic acid
CID 82352356
(2S)-3-(4-methoxyphenyl)-2-[methyl(prop-2-ynyl)amino]propanoic acid
CID 56602163

Frequently Asked Questions

What is the IUPAC name of 3-[2-hydroxyethyl(methyl)amino]-4-(4-methoxyphenyl)butanoic acid?
The IUPAC name of 3-[2-hydroxyethyl(methyl)amino]-4-(4-methoxyphenyl)butanoic acid (CID 82352335) is 3-[2-hydroxyethyl(methyl)amino]-4-(4-methoxyphenyl)butanoic acid.
What is the SMILES notation for 3-[2-hydroxyethyl(methyl)amino]-4-(4-methoxyphenyl)butanoic acid?
The canonical SMILES for 3-[2-hydroxyethyl(methyl)amino]-4-(4-methoxyphenyl)butanoic acid is COc1ccc(CC(CC(=O)O)N(C)CCO)cc1.
What is the InChIKey of 3-[2-hydroxyethyl(methyl)amino]-4-(4-methoxyphenyl)butanoic acid?
The InChIKey is IIIHFBAOJJLPPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4/c1-15(7-8-16)12(10-14(17)18)9-11-3-5-13(19-2)6-4-11/h3-6,12,16H,7-10H2,1-2H3,(H,17,18).
What are the key properties of 3-[2-hydroxyethyl(methyl)amino]-4-(4-methoxyphenyl)butanoic acid?
3-[2-hydroxyethyl(methyl)amino]-4-(4-methoxyphenyl)butanoic acid has a molecular weight of 267.32 g/mol, XLogP of 1.01, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-hydroxyethyl(methyl)amino]-4-(4-methoxyphenyl)butanoic acid is sourced from PubChem (CID 82352335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).