3-amino-4-(4-methylpentoxy)benzoic acid

C13H19NO3 — CID 54888195

IUPAC3-amino-4-(4-methylpentoxy)benzoic acid
SMILESCC(C)CCCOc1ccc(C(=O)O)cc1N
InChIInChI=1S/C13H19NO3/c1-9(2)4-3-7-17-12-6-5-10(13(15)16)8-11(12)14/h5-6,8-9H,3-4,7,14H2,1-2H3,(H,15,16)
InChIKeyNRTXOUBHDVYWPD-UHFFFAOYSA-N
MW237.30 g/mol
LogP2.78
Rot. Bonds6

About 3-amino-4-(4-methylpentoxy)benzoic acid

3-amino-4-(4-methylpentoxy)benzoic acid (PubChem CID 54888195) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is 3-amino-4-(4-methylpentoxy)benzoic acid.

Molecular Properties

Compound Name3-amino-4-(4-methylpentoxy)benzoic acid
PubChem CID54888195
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name3-amino-4-(4-methylpentoxy)benzoic acid
SMILESCC(C)CCCOc1ccc(C(=O)O)cc1N
InChIInChI=1S/C13H19NO3/c1-9(2)4-3-7-17-12-6-5-10(13(15)16)8-11(12)14/h5-6,8-9H,3-4,7,14H2,1-2H3,(H,15,16)
InChIKeyNRTXOUBHDVYWPD-UHFFFAOYSA-N
XLogP2.78
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-(3-cyanopropoxy)benzoic acid
CID 43379771
3-amino-4-(3,3-dimethylbutoxy)benzoic acid
CID 54957786
3-amino-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoic acid
CID 104564096
3-amino-4-(2-butoxyethoxy)benzoic acid
CID 54888103
3-amino-4-[3-(4-methylphenoxy)propoxy]benzoic acid
CID 82057315
methyl 3-amino-4-[2-(3-methylbutoxy)ethoxy]benzoate
CID 61484298
4-(4-methylpentoxy)benzoic acid
CID 22645282
1-(3-amino-4-butoxyphenyl)-3-methylbutan-1-one
CID 82152529
3-amino-4-(3-pyridin-4-ylpropoxy)benzoic acid
CID 60987478
4-(3-amino-4-octoxyphenyl)benzoic acid
CID 22131860
3-amino-4-(2-methylprop-2-enoxy)benzoic acid
CID 82057319
3-amino-4-(2-phenylsulfanylethoxy)benzoic acid
CID 79228420

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(4-methylpentoxy)benzoic acid?
The IUPAC name of 3-amino-4-(4-methylpentoxy)benzoic acid (CID 54888195) is 3-amino-4-(4-methylpentoxy)benzoic acid.
What is the SMILES notation for 3-amino-4-(4-methylpentoxy)benzoic acid?
The canonical SMILES for 3-amino-4-(4-methylpentoxy)benzoic acid is CC(C)CCCOc1ccc(C(=O)O)cc1N.
What is the InChIKey of 3-amino-4-(4-methylpentoxy)benzoic acid?
The InChIKey is NRTXOUBHDVYWPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-9(2)4-3-7-17-12-6-5-10(13(15)16)8-11(12)14/h5-6,8-9H,3-4,7,14H2,1-2H3,(H,15,16).
What are the key properties of 3-amino-4-(4-methylpentoxy)benzoic acid?
3-amino-4-(4-methylpentoxy)benzoic acid has a molecular weight of 237.30 g/mol, XLogP of 2.78, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(4-methylpentoxy)benzoic acid is sourced from PubChem (CID 54888195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).