N-(1,3-benzodioxol-5-ylmethyl)-2-bromo-N-ethylbutanamide

C14H18BrNO3 — CID 62854334

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-bromo-N-ethylbutanamide
SMILESCCC(Br)C(=O)N(CC)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C14H18BrNO3/c1-3-11(15)14(17)16(4-2)8-10-5-6-12-13(7-10)19-9-18-12/h5-7,11H,3-4,8-9H2,1-2H3
InChIKeyOWKROAFBGQAVJJ-UHFFFAOYSA-N
MW328.21 g/mol
LogP2.94
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-2-bromo-N-ethylbutanamide

N-(1,3-benzodioxol-5-ylmethyl)-2-bromo-N-ethylbutanamide (PubChem CID 62854334) has the molecular formula C14H18BrNO3 and a molecular weight of 328.21 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-bromo-N-ethylbutanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-bromo-N-ethylbutanamide
PubChem CID62854334
Molecular FormulaC14H18BrNO3
Molecular Weight328.21 g/mol
Exact Mass327.05
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-bromo-N-ethylbutanamide
SMILESCCC(Br)C(=O)N(CC)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C14H18BrNO3/c1-3-11(15)14(17)16(4-2)8-10-5-6-12-13(7-10)19-9-18-12/h5-7,11H,3-4,8-9H2,1-2H3
InChIKeyOWKROAFBGQAVJJ-UHFFFAOYSA-N
XLogP2.94
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-N-ethylacetamide
CID 60655471
N-(1,3-benzodioxol-5-ylmethyl)-N-ethylbenzamide
CID 60655508
N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2,2,3,3-tetrafluoropropanamide
CID 103732398
N-(1,3-benzodioxol-5-ylmethyl)-3-chloro-N-ethylpropanamide
CID 54874683
tert-butyl N-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamate
CID 63788319
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(1,3-dioxoisoindol-2-yl)-N-ethyl-3-phenylpropanamide
CID 55942802
N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-3-methylpyrrolidine-3-carboxamide;hydrochloride
CID 119690228
N-(1,3-benzodioxol-5-ylmethyl)-2-cyclopentyl-N-ethylacetamide
CID 78801312
benzyl N-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamate
CID 70700680
2-[2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-2-oxoethyl]sulfanylacetic acid
CID 115573207
N-[1-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-1-oxopropan-2-yl]furan-3-carboxamide
CID 47051546
N-(1,3-benzodioxol-5-ylmethyl)-5-bromo-N-ethylpyridine-3-carboxamide
CID 51190042

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-bromo-N-ethylbutanamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-bromo-N-ethylbutanamide (CID 62854334) is N-(1,3-benzodioxol-5-ylmethyl)-2-bromo-N-ethylbutanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-bromo-N-ethylbutanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-bromo-N-ethylbutanamide is CCC(Br)C(=O)N(CC)Cc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-bromo-N-ethylbutanamide?
The InChIKey is OWKROAFBGQAVJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO3/c1-3-11(15)14(17)16(4-2)8-10-5-6-12-13(7-10)19-9-18-12/h5-7,11H,3-4,8-9H2,1-2H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-bromo-N-ethylbutanamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-bromo-N-ethylbutanamide has a molecular weight of 328.21 g/mol, XLogP of 2.94, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-bromo-N-ethylbutanamide is sourced from PubChem (CID 62854334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).