4-methylpentyl 4-amino-2-hydroxybenzoate

C13H19NO3 — CID 61304479

IUPAC4-methylpentyl 4-amino-2-hydroxybenzoate
SMILESCC(C)CCCOC(=O)c1ccc(N)cc1O
InChIInChI=1S/C13H19NO3/c1-9(2)4-3-7-17-13(16)11-6-5-10(14)8-12(11)15/h5-6,8-9,15H,3-4,7,14H2,1-2H3
InChIKeyZAVYPXYJWLPYTA-UHFFFAOYSA-N
MW237.30 g/mol
LogP2.57
Rot. Bonds5

About 4-methylpentyl 4-amino-2-hydroxybenzoate

4-methylpentyl 4-amino-2-hydroxybenzoate (PubChem CID 61304479) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is 4-methylpentyl 4-amino-2-hydroxybenzoate.

Molecular Properties

Compound Name4-methylpentyl 4-amino-2-hydroxybenzoate
PubChem CID61304479
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name4-methylpentyl 4-amino-2-hydroxybenzoate
SMILESCC(C)CCCOC(=O)c1ccc(N)cc1O
InChIInChI=1S/C13H19NO3/c1-9(2)4-3-7-17-13(16)11-6-5-10(14)8-12(11)15/h5-6,8-9,15H,3-4,7,14H2,1-2H3
InChIKeyZAVYPXYJWLPYTA-UHFFFAOYSA-N
XLogP2.57
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

4-hydroxybutyl 4-amino-2-hydroxybenzoate
CID 121220712
5-hydroxypentyl 4-amino-2-hydroxybenzoate
CID 121013033
tetrakis(6-methylheptyl) benzene-1,2,3,4-tetracarboxylate
CID 141011153
2-(4-amino-2-hydroxybenzoyl)oxyethyl-trimethylazanium chloride
CID 18466334
2-O-ethyl 1-O-(4-methylpentyl) 4-ethylbenzene-1,2-dicarboxylate
CID 23502447
bis(4-methylpentyl) benzene-1,2-dicarboxylate;dibutyl benzene-1,2-dicarboxylate
CID 160766825
2-(4-methylpentoxycarbonyl)benzoic acid
CID 22610620
tris(9-methyldecyl) benzene-1,2,4-tricarboxylate
CID 90907067
2-O-ethyl 1-O-(4-methylpentyl) 4-iodobenzene-1,2-dicarboxylate
CID 23502266
2-(4-amino-2-hydroxybenzoyl)oxyethyl-ethyl-dimethylazanium iodide
CID 18417813
bis(98-methylnonanonacontyl) benzene-1,2-dicarboxylate
CID 87582689
2-O-(4-methylpentyl) 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423392

Frequently Asked Questions

What is the IUPAC name of 4-methylpentyl 4-amino-2-hydroxybenzoate?
The IUPAC name of 4-methylpentyl 4-amino-2-hydroxybenzoate (CID 61304479) is 4-methylpentyl 4-amino-2-hydroxybenzoate.
What is the SMILES notation for 4-methylpentyl 4-amino-2-hydroxybenzoate?
The canonical SMILES for 4-methylpentyl 4-amino-2-hydroxybenzoate is CC(C)CCCOC(=O)c1ccc(N)cc1O.
What is the InChIKey of 4-methylpentyl 4-amino-2-hydroxybenzoate?
The InChIKey is ZAVYPXYJWLPYTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-9(2)4-3-7-17-13(16)11-6-5-10(14)8-12(11)15/h5-6,8-9,15H,3-4,7,14H2,1-2H3.
What are the key properties of 4-methylpentyl 4-amino-2-hydroxybenzoate?
4-methylpentyl 4-amino-2-hydroxybenzoate has a molecular weight of 237.30 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpentyl 4-amino-2-hydroxybenzoate is sourced from PubChem (CID 61304479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).