2-[2-[2-(2-hydroxyethyl)pentylamino]ethoxy]benzoic acid

C16H25NO4 — CID 106115841

IUPAC2-[2-[2-(2-hydroxyethyl)pentylamino]ethoxy]benzoic acid
SMILESCCCC(CCO)CNCCOc1ccccc1C(=O)O
InChIInChI=1S/C16H25NO4/c1-2-5-13(8-10-18)12-17-9-11-21-15-7-4-3-6-14(15)16(19)20/h3-4,6-7,13,17-18H,2,5,8-12H2,1H3,(H,19,20)
InChIKeyMZYIHJHKXFJZCG-UHFFFAOYSA-N
MW295.38 g/mol
LogP2.15
Rot. Bonds11

About 2-[2-[2-(2-hydroxyethyl)pentylamino]ethoxy]benzoic acid

2-[2-[2-(2-hydroxyethyl)pentylamino]ethoxy]benzoic acid (PubChem CID 106115841) has the molecular formula C16H25NO4 and a molecular weight of 295.38 g/mol. Its IUPAC name is 2-[2-[2-(2-hydroxyethyl)pentylamino]ethoxy]benzoic acid.

Molecular Properties

Compound Name2-[2-[2-(2-hydroxyethyl)pentylamino]ethoxy]benzoic acid
PubChem CID106115841
Molecular FormulaC16H25NO4
Molecular Weight295.38 g/mol
Exact Mass295.18
IUPAC Name2-[2-[2-(2-hydroxyethyl)pentylamino]ethoxy]benzoic acid
SMILESCCCC(CCO)CNCCOc1ccccc1C(=O)O
InChIInChI=1S/C16H25NO4/c1-2-5-13(8-10-18)12-17-9-11-21-15-7-4-3-6-14(15)16(19)20/h3-4,6-7,13,17-18H,2,5,8-12H2,1H3,(H,19,20)
InChIKeyMZYIHJHKXFJZCG-UHFFFAOYSA-N
XLogP2.15
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[(3-amino-2-hydroxy-3-oxopropyl)amino]ethoxy]benzoic acid
CID 106178113
2-[2-(2-propan-2-yloxyethylamino)ethoxy]benzoic acid
CID 103266487
2-[2-[[2-oxo-2-(propylamino)ethyl]amino]ethoxy]benzoic acid
CID 103239086
2-[2-(3-methoxypropylamino)ethoxy]benzoic acid
CID 103237137
2-[2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethoxy]benzoic acid
CID 103239179
N-[2-(2-hydroxyethyl)pentyl]-2-prop-2-enoxybenzamide
CID 103725734
2-butoxybenzoic acid;carbonic acid
CID 137455653
2-[2-(2-phenylethylamino)ethoxy]benzoic acid
CID 103234116
calcium;2-hexadecoxybenzoic acid;hydride
CID 173426862
3-[2-[(2-ethyl-4-hydroxybutyl)amino]ethoxy]benzoic acid
CID 103258996
2-pentoxybenzoic acid;hydrochloride
CID 70416265
2-[2-[(4-hydroxy-3-methylbutan-2-yl)amino]ethoxy]benzoic acid
CID 103265786

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(2-hydroxyethyl)pentylamino]ethoxy]benzoic acid?
The IUPAC name of 2-[2-[2-(2-hydroxyethyl)pentylamino]ethoxy]benzoic acid (CID 106115841) is 2-[2-[2-(2-hydroxyethyl)pentylamino]ethoxy]benzoic acid.
What is the SMILES notation for 2-[2-[2-(2-hydroxyethyl)pentylamino]ethoxy]benzoic acid?
The canonical SMILES for 2-[2-[2-(2-hydroxyethyl)pentylamino]ethoxy]benzoic acid is CCCC(CCO)CNCCOc1ccccc1C(=O)O.
What is the InChIKey of 2-[2-[2-(2-hydroxyethyl)pentylamino]ethoxy]benzoic acid?
The InChIKey is MZYIHJHKXFJZCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO4/c1-2-5-13(8-10-18)12-17-9-11-21-15-7-4-3-6-14(15)16(19)20/h3-4,6-7,13,17-18H,2,5,8-12H2,1H3,(H,19,20).
What are the key properties of 2-[2-[2-(2-hydroxyethyl)pentylamino]ethoxy]benzoic acid?
2-[2-[2-(2-hydroxyethyl)pentylamino]ethoxy]benzoic acid has a molecular weight of 295.38 g/mol, XLogP of 2.15, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(2-hydroxyethyl)pentylamino]ethoxy]benzoic acid is sourced from PubChem (CID 106115841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).