(2-hydroxy-3-methylbutyl) 4-amino-3-methoxybenzoate

C13H19NO4 — CID 114249961

IUPAC(2-hydroxy-3-methylbutyl) 4-amino-3-methoxybenzoate
SMILESCOc1cc(C(=O)OCC(O)C(C)C)ccc1N
InChIInChI=1S/C13H19NO4/c1-8(2)11(15)7-18-13(16)9-4-5-10(14)12(6-9)17-3/h4-6,8,11,15H,7,14H2,1-3H3
InChIKeyFHSRODGWBBKTRW-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.45
Rot. Bonds5

About (2-hydroxy-3-methylbutyl) 4-amino-3-methoxybenzoate

(2-hydroxy-3-methylbutyl) 4-amino-3-methoxybenzoate (PubChem CID 114249961) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is (2-hydroxy-3-methylbutyl) 4-amino-3-methoxybenzoate.

Molecular Properties

Compound Name(2-hydroxy-3-methylbutyl) 4-amino-3-methoxybenzoate
PubChem CID114249961
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name(2-hydroxy-3-methylbutyl) 4-amino-3-methoxybenzoate
SMILESCOc1cc(C(=O)OCC(O)C(C)C)ccc1N
InChIInChI=1S/C13H19NO4/c1-8(2)11(15)7-18-13(16)9-4-5-10(14)12(6-9)17-3/h4-6,8,11,15H,7,14H2,1-3H3
InChIKeyFHSRODGWBBKTRW-UHFFFAOYSA-N
XLogP1.45
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-amino-3-methoxybenzoate
CID 602411
2-trimethylsilylethyl 4-amino-3-methoxybenzoate
CID 10778254
hexadecyl 4-amino-3-methoxybenzoate
CID 154161759
[1-(tert-butylamino)-1-oxopropan-2-yl] 4-amino-3-methoxybenzoate
CID 104784164
4-amino-3-methoxybenzoic acid;ethane
CID 91282219
2-methylpentyl 3-amino-4-methoxybenzoate
CID 62265567
2-butoxyethyl 4-amino-3-methoxybenzoate
CID 104783923
4-amino-N-cyclopropyl-3-methoxy-N-(3-methylbutyl)benzamide
CID 104782560
2,2-dimethylpropanoyl 4-amino-3-methoxybenzenecarboperoxoate
CID 175587267
oxan-4-ylmethyl 4-amino-3-methoxybenzoate
CID 104783939
methyl 3-[(4-amino-3-methoxybenzoyl)amino]-2-hydroxypropanoate
CID 107211629
ethyl 4-amino-3-(2,2-difluoroethoxy)benzoate
CID 82796062

Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-3-methylbutyl) 4-amino-3-methoxybenzoate?
The IUPAC name of (2-hydroxy-3-methylbutyl) 4-amino-3-methoxybenzoate (CID 114249961) is (2-hydroxy-3-methylbutyl) 4-amino-3-methoxybenzoate.
What is the SMILES notation for (2-hydroxy-3-methylbutyl) 4-amino-3-methoxybenzoate?
The canonical SMILES for (2-hydroxy-3-methylbutyl) 4-amino-3-methoxybenzoate is COc1cc(C(=O)OCC(O)C(C)C)ccc1N.
What is the InChIKey of (2-hydroxy-3-methylbutyl) 4-amino-3-methoxybenzoate?
The InChIKey is FHSRODGWBBKTRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-8(2)11(15)7-18-13(16)9-4-5-10(14)12(6-9)17-3/h4-6,8,11,15H,7,14H2,1-3H3.
What are the key properties of (2-hydroxy-3-methylbutyl) 4-amino-3-methoxybenzoate?
(2-hydroxy-3-methylbutyl) 4-amino-3-methoxybenzoate has a molecular weight of 253.30 g/mol, XLogP of 1.45, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-3-methylbutyl) 4-amino-3-methoxybenzoate is sourced from PubChem (CID 114249961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).