4-[2-[(3-methyl-2-propan-2-ylbutyl)amino]ethoxy]benzoic acid

C17H27NO3 — CID 103268744

IUPAC4-[2-[(3-methyl-2-propan-2-ylbutyl)amino]ethoxy]benzoic acid
SMILESCC(C)C(CNCCOc1ccc(C(=O)O)cc1)C(C)C
InChIInChI=1S/C17H27NO3/c1-12(2)16(13(3)4)11-18-9-10-21-15-7-5-14(6-8-15)17(19)20/h5-8,12-13,16,18H,9-11H2,1-4H3,(H,19,20)
InChIKeyTYDCLNQCZKPLLR-UHFFFAOYSA-N
MW293.41 g/mol
LogP3.28
Rot. Bonds9

About 4-[2-[(3-methyl-2-propan-2-ylbutyl)amino]ethoxy]benzoic acid

4-[2-[(3-methyl-2-propan-2-ylbutyl)amino]ethoxy]benzoic acid (PubChem CID 103268744) has the molecular formula C17H27NO3 and a molecular weight of 293.41 g/mol. Its IUPAC name is 4-[2-[(3-methyl-2-propan-2-ylbutyl)amino]ethoxy]benzoic acid.

Molecular Properties

Compound Name4-[2-[(3-methyl-2-propan-2-ylbutyl)amino]ethoxy]benzoic acid
PubChem CID103268744
Molecular FormulaC17H27NO3
Molecular Weight293.41 g/mol
Exact Mass293.20
IUPAC Name4-[2-[(3-methyl-2-propan-2-ylbutyl)amino]ethoxy]benzoic acid
SMILESCC(C)C(CNCCOc1ccc(C(=O)O)cc1)C(C)C
InChIInChI=1S/C17H27NO3/c1-12(2)16(13(3)4)11-18-9-10-21-15-7-5-14(6-8-15)17(19)20/h5-8,12-13,16,18H,9-11H2,1-4H3,(H,19,20)
InChIKeyTYDCLNQCZKPLLR-UHFFFAOYSA-N
XLogP3.28
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[(2-hydroxy-3-methylbutyl)amino]ethoxy]benzoic acid
CID 103264238
4-[2-(2-ethylhexylamino)ethoxy]benzoic acid
CID 107816740
4-[2-(butylamino)ethoxy]benzoic acid
CID 103232655
4-[2-[(2-hydroxy-2-methylbutyl)amino]ethoxy]benzoic acid
CID 103253499
4-[2-(4-hydroxypentan-2-ylamino)ethoxy]benzoic acid
CID 103263680
4-[2-(2-cyclopropylethylamino)ethoxy]benzoic acid
CID 103255061
4-[2-[[2-ethyl-2-(hydroxymethyl)butyl]amino]ethoxy]benzoic acid
CID 106257501
4-[2-[(2-methyl-2-methylsulfonylpropyl)amino]ethoxy]benzoic acid
CID 103256246
3-[2-(2-methylpropylamino)ethoxy]benzoic acid
CID 103231029
4-[2-[(3-ethoxy-3-oxopropyl)amino]ethoxy]benzoic acid
CID 103245358
4-(4-methylpentoxy)benzoic acid
CID 22645282
4-[2-(1,3-dihydroxypropan-2-ylamino)ethoxy]benzoic acid
CID 103237002

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3-methyl-2-propan-2-ylbutyl)amino]ethoxy]benzoic acid?
The IUPAC name of 4-[2-[(3-methyl-2-propan-2-ylbutyl)amino]ethoxy]benzoic acid (CID 103268744) is 4-[2-[(3-methyl-2-propan-2-ylbutyl)amino]ethoxy]benzoic acid.
What is the SMILES notation for 4-[2-[(3-methyl-2-propan-2-ylbutyl)amino]ethoxy]benzoic acid?
The canonical SMILES for 4-[2-[(3-methyl-2-propan-2-ylbutyl)amino]ethoxy]benzoic acid is CC(C)C(CNCCOc1ccc(C(=O)O)cc1)C(C)C.
What is the InChIKey of 4-[2-[(3-methyl-2-propan-2-ylbutyl)amino]ethoxy]benzoic acid?
The InChIKey is TYDCLNQCZKPLLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO3/c1-12(2)16(13(3)4)11-18-9-10-21-15-7-5-14(6-8-15)17(19)20/h5-8,12-13,16,18H,9-11H2,1-4H3,(H,19,20).
What are the key properties of 4-[2-[(3-methyl-2-propan-2-ylbutyl)amino]ethoxy]benzoic acid?
4-[2-[(3-methyl-2-propan-2-ylbutyl)amino]ethoxy]benzoic acid has a molecular weight of 293.41 g/mol, XLogP of 3.28, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3-methyl-2-propan-2-ylbutyl)amino]ethoxy]benzoic acid is sourced from PubChem (CID 103268744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).