N-(2-amino-1-cyclopropylethyl)-7-bromo-1,3-benzodioxole-5-carboxamide

C13H15BrN2O3 — CID 119617085

IUPACN-(2-amino-1-cyclopropylethyl)-7-bromo-1,3-benzodioxole-5-carboxamide
SMILESNCC(NC(=O)c1cc(Br)c2c(c1)OCO2)C1CC1
InChIInChI=1S/C13H15BrN2O3/c14-9-3-8(4-11-12(9)19-6-18-11)13(17)16-10(5-15)7-1-2-7/h3-4,7,10H,1-2,5-6,15H2,(H,16,17)
InChIKeyUDAGDTNCTDCWFF-UHFFFAOYSA-N
MW327.18 g/mol
LogP1.64
Rot. Bonds4

About N-(2-amino-1-cyclopropylethyl)-7-bromo-1,3-benzodioxole-5-carboxamide

N-(2-amino-1-cyclopropylethyl)-7-bromo-1,3-benzodioxole-5-carboxamide (PubChem CID 119617085) has the molecular formula C13H15BrN2O3 and a molecular weight of 327.18 g/mol. Its IUPAC name is N-(2-amino-1-cyclopropylethyl)-7-bromo-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-(2-amino-1-cyclopropylethyl)-7-bromo-1,3-benzodioxole-5-carboxamide
PubChem CID119617085
Molecular FormulaC13H15BrN2O3
Molecular Weight327.18 g/mol
Exact Mass326.03
IUPAC NameN-(2-amino-1-cyclopropylethyl)-7-bromo-1,3-benzodioxole-5-carboxamide
SMILESNCC(NC(=O)c1cc(Br)c2c(c1)OCO2)C1CC1
InChIInChI=1S/C13H15BrN2O3/c14-9-3-8(4-11-12(9)19-6-18-11)13(17)16-10(5-15)7-1-2-7/h3-4,7,10H,1-2,5-6,15H2,(H,16,17)
InChIKeyUDAGDTNCTDCWFF-UHFFFAOYSA-N
XLogP1.64
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.18
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1-amino-4-methylpentan-2-yl)-7-bromo-1,3-benzodioxole-5-carboxamide
CID 119588303
N-(2-amino-1-cyclopentylethyl)-1,3-benzodioxole-5-carboxamide
CID 106737541
N-(2-amino-1-cyclopropylethyl)-3-bromo-4-chlorobenzamide
CID 114024784
N-[(2S)-1-aminopropan-2-yl]-5-bromo-2,3-dihydro-1,4-benzodioxine-7-carboxamide;hydrochloride
CID 120504650
N-(2-amino-1-cyclopropylethyl)-4-bromo-3-fluorobenzamide
CID 65188732
7-bromo-1,3-benzodioxole-5-carboxylic acid
CID 4739141
N-(2-amino-1-cyclopropylethyl)-3-bromo-5-methoxy-4-propoxybenzamide;hydrochloride
CID 119614778
7-chloro-N-[(1S)-1-cyclopropylethyl]-1,3-benzodioxole-5-carboxamide
CID 51465630
N-(1-aminohexan-2-yl)-5-bromo-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 119665147
N-(2-amino-1-cyclopropylethyl)-3-bromofuran-2-carboxamide;hydrochloride
CID 119615808
7-bromo-N-(piperidin-3-ylmethyl)-1,3-benzodioxole-5-carboxamide
CID 119463931
[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-(7-bromo-1,3-benzodioxol-5-yl)methanone
CID 125119881

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-1-cyclopropylethyl)-7-bromo-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-(2-amino-1-cyclopropylethyl)-7-bromo-1,3-benzodioxole-5-carboxamide (CID 119617085) is N-(2-amino-1-cyclopropylethyl)-7-bromo-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-(2-amino-1-cyclopropylethyl)-7-bromo-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-(2-amino-1-cyclopropylethyl)-7-bromo-1,3-benzodioxole-5-carboxamide is NCC(NC(=O)c1cc(Br)c2c(c1)OCO2)C1CC1.
What is the InChIKey of N-(2-amino-1-cyclopropylethyl)-7-bromo-1,3-benzodioxole-5-carboxamide?
The InChIKey is UDAGDTNCTDCWFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O3/c14-9-3-8(4-11-12(9)19-6-18-11)13(17)16-10(5-15)7-1-2-7/h3-4,7,10H,1-2,5-6,15H2,(H,16,17).
What are the key properties of N-(2-amino-1-cyclopropylethyl)-7-bromo-1,3-benzodioxole-5-carboxamide?
N-(2-amino-1-cyclopropylethyl)-7-bromo-1,3-benzodioxole-5-carboxamide has a molecular weight of 327.18 g/mol, XLogP of 1.64, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-1-cyclopropylethyl)-7-bromo-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 119617085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).