3,3-dimethylbutyl 4-amino-3-hydroxybenzoate

C13H19NO3 — CID 66226889

IUPAC3,3-dimethylbutyl 4-amino-3-hydroxybenzoate
SMILESCC(C)(C)CCOC(=O)c1ccc(N)c(O)c1
InChIInChI=1S/C13H19NO3/c1-13(2,3)6-7-17-12(16)9-4-5-10(14)11(15)8-9/h4-5,8,15H,6-7,14H2,1-3H3
InChIKeyKPCDVJPCQDQGBM-UHFFFAOYSA-N
MW237.30 g/mol
LogP2.57
Rot. Bonds3

About 3,3-dimethylbutyl 4-amino-3-hydroxybenzoate

3,3-dimethylbutyl 4-amino-3-hydroxybenzoate (PubChem CID 66226889) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is 3,3-dimethylbutyl 4-amino-3-hydroxybenzoate.

Molecular Properties

Compound Name3,3-dimethylbutyl 4-amino-3-hydroxybenzoate
PubChem CID66226889
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name3,3-dimethylbutyl 4-amino-3-hydroxybenzoate
SMILESCC(C)(C)CCOC(=O)c1ccc(N)c(O)c1
InChIInChI=1S/C13H19NO3/c1-13(2,3)6-7-17-12(16)9-4-5-10(14)11(15)8-9/h4-5,8,15H,6-7,14H2,1-3H3
InChIKeyKPCDVJPCQDQGBM-UHFFFAOYSA-N
XLogP2.57
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
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': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

3,3-dimethylbutyl 4-amino-3-methylbenzoate
CID 54957735
3,3-dimethylbutyl 3-amino-4-bromobenzoate
CID 54957630
butyl 4-amino-3-hydroxybenzoate
CID 10727111
ethyl 4-amino-3-hydroxybenzoate
CID 12784565
(3-hydroxy-3-methylbutyl) 4-amino-3-fluorobenzoate
CID 79355200
fluoro 4-amino-3-hydroxybenzoate
CID 144796447
3,3-dimethylbutyl 3-chlorosulfonyl-4-methylbenzoate
CID 66226010
4-O-(1-aminoethyl) 1-O-(3,3-dimethylbutyl) benzene-1,4-dicarboxylate
CID 138577922
potassium;2,5-bis(3,3-dimethylbutoxycarbonyl)benzenesulfonic acid;hydride
CID 173139336
3,3-dimethylbutyl 4-bromo-3-chlorosulfonylbenzoate
CID 66225554
2-(3-amino-4-tert-butylbenzoyl)oxyethyl 3-amino-4-tert-butylbenzoate
CID 20514786
(3-cyano-3-methylbutyl) 4-amino-3-chlorobenzoate
CID 82786965

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethylbutyl 4-amino-3-hydroxybenzoate?
The IUPAC name of 3,3-dimethylbutyl 4-amino-3-hydroxybenzoate (CID 66226889) is 3,3-dimethylbutyl 4-amino-3-hydroxybenzoate.
What is the SMILES notation for 3,3-dimethylbutyl 4-amino-3-hydroxybenzoate?
The canonical SMILES for 3,3-dimethylbutyl 4-amino-3-hydroxybenzoate is CC(C)(C)CCOC(=O)c1ccc(N)c(O)c1.
What is the InChIKey of 3,3-dimethylbutyl 4-amino-3-hydroxybenzoate?
The InChIKey is KPCDVJPCQDQGBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-13(2,3)6-7-17-12(16)9-4-5-10(14)11(15)8-9/h4-5,8,15H,6-7,14H2,1-3H3.
What are the key properties of 3,3-dimethylbutyl 4-amino-3-hydroxybenzoate?
3,3-dimethylbutyl 4-amino-3-hydroxybenzoate has a molecular weight of 237.30 g/mol, XLogP of 2.57, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylbutyl 4-amino-3-hydroxybenzoate is sourced from PubChem (CID 66226889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).