N-[(1S)-1-(2-bromophenyl)ethyl]-1,3-benzodioxole-5-carboxamide

C16H14BrNO3 — CID 9220088

IUPACN-[(1S)-1-(2-bromophenyl)ethyl]-1,3-benzodioxole-5-carboxamide
SMILESC[C@H](NC(=O)c1ccc2c(c1)OCO2)c1ccccc1Br
InChIInChI=1S/C16H14BrNO3/c1-10(12-4-2-3-5-13(12)17)18-16(19)11-6-7-14-15(8-11)21-9-20-14/h2-8,10H,9H2,1H3,(H,18,19)/t10-/m0/s1
InChIKeySYXUGVJJUOXGBF-JTQLQIEISA-N
MW348.20 g/mol
LogP3.67
Rot. Bonds3

About N-[(1S)-1-(2-bromophenyl)ethyl]-1,3-benzodioxole-5-carboxamide

N-[(1S)-1-(2-bromophenyl)ethyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 9220088) has the molecular formula C16H14BrNO3 and a molecular weight of 348.20 g/mol. Its IUPAC name is N-[(1S)-1-(2-bromophenyl)ethyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(2-bromophenyl)ethyl]-1,3-benzodioxole-5-carboxamide
PubChem CID9220088
Molecular FormulaC16H14BrNO3
Molecular Weight348.20 g/mol
Exact Mass347.02
IUPAC NameN-[(1S)-1-(2-bromophenyl)ethyl]-1,3-benzodioxole-5-carboxamide
SMILESC[C@H](NC(=O)c1ccc2c(c1)OCO2)c1ccccc1Br
InChIInChI=1S/C16H14BrNO3/c1-10(12-4-2-3-5-13(12)17)18-16(19)11-6-7-14-15(8-11)21-9-20-14/h2-8,10H,9H2,1H3,(H,18,19)/t10-/m0/s1
InChIKeySYXUGVJJUOXGBF-JTQLQIEISA-N
XLogP3.67
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.20
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 39854513
4-bromo-N-[1-(2-bromophenyl)ethyl]benzamide
CID 55027225
N-(2-propan-2-ylphenyl)-1,3-benzodioxole-5-carboxamide
CID 669575
N-[1-(1-methylpyrazol-4-yl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 45147221
N-[(1S)-1-phenylethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 7534852
4-amino-N-[(1S)-1-(2-bromophenyl)ethyl]-3-chlorobenzamide
CID 81396694
4-amino-N-[1-(2-bromophenyl)ethyl]-3-fluorobenzamide
CID 62680240
N-[(1S)-1-(2-bromophenyl)ethyl]-3,5-difluorobenzamide
CID 8759706
N-[(1R)-1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]benzamide
CID 1008392
N-[2-(1-chloroethyl)phenyl]-1,3-benzodioxole-5-carboxamide
CID 114304788
N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-phenylbenzamide
CID 56725272
N-[(1R)-1-cyclopropylethyl]-1,3-benzodioxole-5-carboxamide
CID 51464805

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(2-bromophenyl)ethyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[(1S)-1-(2-bromophenyl)ethyl]-1,3-benzodioxole-5-carboxamide (CID 9220088) is N-[(1S)-1-(2-bromophenyl)ethyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[(1S)-1-(2-bromophenyl)ethyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[(1S)-1-(2-bromophenyl)ethyl]-1,3-benzodioxole-5-carboxamide is C[C@H](NC(=O)c1ccc2c(c1)OCO2)c1ccccc1Br.
What is the InChIKey of N-[(1S)-1-(2-bromophenyl)ethyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is SYXUGVJJUOXGBF-JTQLQIEISA-N. The full InChI is InChI=1S/C16H14BrNO3/c1-10(12-4-2-3-5-13(12)17)18-16(19)11-6-7-14-15(8-11)21-9-20-14/h2-8,10H,9H2,1H3,(H,18,19)/t10-/m0/s1.
What are the key properties of N-[(1S)-1-(2-bromophenyl)ethyl]-1,3-benzodioxole-5-carboxamide?
N-[(1S)-1-(2-bromophenyl)ethyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 348.20 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(2-bromophenyl)ethyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 9220088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).