(3-acetamido-3-methylbutyl) benzoate

C14H19NO3 — CID 132568388

IUPAC(3-acetamido-3-methylbutyl) benzoate
SMILESCC(=O)NC(C)(C)CCOC(=O)c1ccccc1
InChIInChI=1S/C14H19NO3/c1-11(16)15-14(2,3)9-10-18-13(17)12-7-5-4-6-8-12/h4-8H,9-10H2,1-3H3,(H,15,16)
InChIKeyIBLHMQXWLHPEQK-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.15
Rot. Bonds5

About (3-acetamido-3-methylbutyl) benzoate

(3-acetamido-3-methylbutyl) benzoate (PubChem CID 132568388) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is (3-acetamido-3-methylbutyl) benzoate.

Molecular Properties

Compound Name(3-acetamido-3-methylbutyl) benzoate
PubChem CID132568388
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name(3-acetamido-3-methylbutyl) benzoate
SMILESCC(=O)NC(C)(C)CCOC(=O)c1ccccc1
InChIInChI=1S/C14H19NO3/c1-11(16)15-14(2,3)9-10-18-13(17)12-7-5-4-6-8-12/h4-8H,9-10H2,1-3H3,(H,15,16)
InChIKeyIBLHMQXWLHPEQK-UHFFFAOYSA-N
XLogP2.15
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Hexyl benzoate
CID 23235
3-Hexenyl benzoate, (3Z)-
CID 5367706
Amyl Benzoate
CID 16296
Meprylcaine
CID 4065
1-Propanol, 2-methyl-2-(propylamino)-, 1-benzoate, hydrochloride (1:1)
CID 101925
Hex-3-enyl benzoate
CID 5352601
[2-(Butylamino)-2-oxoethyl] 2-fluorobenzoate
CID 2491225
2,2,6,6-Tetramethyl-4-piperidyl benzoate
CID 579967
Betacain
CID 10373
Isobucaine Hydrochloride
CID 198942
[3-(Tert-butylamino)-2-hydroxypropyl] benzoate
CID 13231023
1-Butanol, 3-(dimethylamino)-, 1-benzoate, hydrochloride (1:1)
CID 25158927

Frequently Asked Questions

What is the IUPAC name of (3-acetamido-3-methylbutyl) benzoate?
The IUPAC name of (3-acetamido-3-methylbutyl) benzoate (CID 132568388) is (3-acetamido-3-methylbutyl) benzoate.
What is the SMILES notation for (3-acetamido-3-methylbutyl) benzoate?
The canonical SMILES for (3-acetamido-3-methylbutyl) benzoate is CC(=O)NC(C)(C)CCOC(=O)c1ccccc1.
What is the InChIKey of (3-acetamido-3-methylbutyl) benzoate?
The InChIKey is IBLHMQXWLHPEQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-11(16)15-14(2,3)9-10-18-13(17)12-7-5-4-6-8-12/h4-8H,9-10H2,1-3H3,(H,15,16).
What are the key properties of (3-acetamido-3-methylbutyl) benzoate?
(3-acetamido-3-methylbutyl) benzoate has a molecular weight of 249.31 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetamido-3-methylbutyl) benzoate is sourced from PubChem (CID 132568388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).