4-[2-(4-hydroxypentan-2-ylamino)ethoxy]benzoic acid

C14H21NO4 — CID 103263680

IUPAC4-[2-(4-hydroxypentan-2-ylamino)ethoxy]benzoic acid
SMILESCC(O)CC(C)NCCOc1ccc(C(=O)O)cc1
InChIInChI=1S/C14H21NO4/c1-10(9-11(2)16)15-7-8-19-13-5-3-12(4-6-13)14(17)18/h3-6,10-11,15-16H,7-9H2,1-2H3,(H,17,18)
InChIKeyNHWJUIVWLANVRX-UHFFFAOYSA-N
MW267.32 g/mol
LogP1.51
Rot. Bonds8

About 4-[2-(4-hydroxypentan-2-ylamino)ethoxy]benzoic acid

4-[2-(4-hydroxypentan-2-ylamino)ethoxy]benzoic acid (PubChem CID 103263680) has the molecular formula C14H21NO4 and a molecular weight of 267.32 g/mol. Its IUPAC name is 4-[2-(4-hydroxypentan-2-ylamino)ethoxy]benzoic acid.

Molecular Properties

Compound Name4-[2-(4-hydroxypentan-2-ylamino)ethoxy]benzoic acid
PubChem CID103263680
Molecular FormulaC14H21NO4
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Name4-[2-(4-hydroxypentan-2-ylamino)ethoxy]benzoic acid
SMILESCC(O)CC(C)NCCOc1ccc(C(=O)O)cc1
InChIInChI=1S/C14H21NO4/c1-10(9-11(2)16)15-7-8-19-13-5-3-12(4-6-13)14(17)18/h3-6,10-11,15-16H,7-9H2,1-2H3,(H,17,18)
InChIKeyNHWJUIVWLANVRX-UHFFFAOYSA-N
XLogP1.51
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 ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[2-(4-hydroxypentan-2-ylamino)ethoxy]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2-(1,3-dihydroxypropan-2-ylamino)ethoxy]benzoic acid
CID 103237002
4-[2-[(2-hydroxy-3-methylbutyl)amino]ethoxy]benzoic acid
CID 103264238
4-[2-(1-methoxybutan-2-ylamino)ethoxy]benzoic acid
CID 103253450
4-[2-[(3-methyl-2-propan-2-ylbutyl)amino]ethoxy]benzoic acid
CID 103268744
4-[2-[(2,5-dimethylpyrrol-1-yl)amino]ethoxy]benzoic acid
CID 103255829
4-(4-methylpentoxy)benzoic acid
CID 22645282
3-[2-(5-methylhexan-2-ylamino)ethoxy]benzoic acid
CID 103252192
1-[4-[2-[[(2R)-1-phenylpropan-2-yl]amino]ethoxy]phenyl]propan-1-one
CID 92938916
4-[2-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]ethoxy]benzoic acid
CID 103261463
4-[2-(butylamino)ethoxy]benzoic acid
CID 103232655
4-(3-hydroxypropoxy)benzoic acid
CID 13423286
4-[2-[1-(1,3-thiazol-2-yl)propylamino]ethoxy]benzoic acid
CID 103253905

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-hydroxypentan-2-ylamino)ethoxy]benzoic acid?
The IUPAC name of 4-[2-(4-hydroxypentan-2-ylamino)ethoxy]benzoic acid (CID 103263680) is 4-[2-(4-hydroxypentan-2-ylamino)ethoxy]benzoic acid.
What is the SMILES notation for 4-[2-(4-hydroxypentan-2-ylamino)ethoxy]benzoic acid?
The canonical SMILES for 4-[2-(4-hydroxypentan-2-ylamino)ethoxy]benzoic acid is CC(O)CC(C)NCCOc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-(4-hydroxypentan-2-ylamino)ethoxy]benzoic acid?
The InChIKey is NHWJUIVWLANVRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4/c1-10(9-11(2)16)15-7-8-19-13-5-3-12(4-6-13)14(17)18/h3-6,10-11,15-16H,7-9H2,1-2H3,(H,17,18).
What are the key properties of 4-[2-(4-hydroxypentan-2-ylamino)ethoxy]benzoic acid?
4-[2-(4-hydroxypentan-2-ylamino)ethoxy]benzoic acid has a molecular weight of 267.32 g/mol, XLogP of 1.51, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-hydroxypentan-2-ylamino)ethoxy]benzoic acid is sourced from PubChem (CID 103263680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).