2-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-N-cyclopropylacetamide

C13H15BrN2O3 — CID 43430506

IUPAC2-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-N-cyclopropylacetamide
SMILESO=C(CNCc1cc(Br)c2c(c1)OCO2)NC1CC1
InChIInChI=1S/C13H15BrN2O3/c14-10-3-8(4-11-13(10)19-7-18-11)5-15-6-12(17)16-9-1-2-9/h3-4,9,15H,1-2,5-7H2,(H,16,17)
InChIKeyKZYLUIHBDRYYKZ-UHFFFAOYSA-N
MW327.18 g/mol
LogP1.55
Rot. Bonds5

About 2-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-N-cyclopropylacetamide

2-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-N-cyclopropylacetamide (PubChem CID 43430506) has the molecular formula C13H15BrN2O3 and a molecular weight of 327.18 g/mol. Its IUPAC name is 2-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-N-cyclopropylacetamide.

Molecular Properties

Compound Name2-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-N-cyclopropylacetamide
PubChem CID43430506
Molecular FormulaC13H15BrN2O3
Molecular Weight327.18 g/mol
Exact Mass326.03
IUPAC Name2-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-N-cyclopropylacetamide
SMILESO=C(CNCc1cc(Br)c2c(c1)OCO2)NC1CC1
InChIInChI=1S/C13H15BrN2O3/c14-10-3-8(4-11-13(10)19-7-18-11)5-15-6-12(17)16-9-1-2-9/h3-4,9,15H,1-2,5-7H2,(H,16,17)
InChIKeyKZYLUIHBDRYYKZ-UHFFFAOYSA-N
XLogP1.55
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.18
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]cyclohexane-1-carboxylic acid
CID 120509812
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-(oxolan-2-yl)acetamide
CID 47078542
3-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
CID 43217117
1-[[(7-bromo-1,3-benzodioxol-5-yl)methylamino]methyl]-4-methylcyclohexan-1-ol
CID 65115129
5-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]pentan-1-ol
CID 107302875
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]thian-4-amine
CID 115593290
2-[(4-bromo-3-chlorophenyl)methylamino]-N-cyclopropylacetamide
CID 103581537
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-pyrrolidin-1-ylethanamine
CID 43217125
(2S)-3-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-2-methylpropan-1-ol
CID 124513007
3-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-1,1-difluoropropan-2-ol
CID 103731625
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-(2-methoxyethoxy)propan-1-amine
CID 43217195
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-methoxyethanamine
CID 43087464

Frequently Asked Questions

What is the IUPAC name of 2-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-N-cyclopropylacetamide?
The IUPAC name of 2-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-N-cyclopropylacetamide (CID 43430506) is 2-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-N-cyclopropylacetamide.
What is the SMILES notation for 2-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-N-cyclopropylacetamide?
The canonical SMILES for 2-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-N-cyclopropylacetamide is O=C(CNCc1cc(Br)c2c(c1)OCO2)NC1CC1.
What is the InChIKey of 2-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-N-cyclopropylacetamide?
The InChIKey is KZYLUIHBDRYYKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O3/c14-10-3-8(4-11-13(10)19-7-18-11)5-15-6-12(17)16-9-1-2-9/h3-4,9,15H,1-2,5-7H2,(H,16,17).
What are the key properties of 2-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-N-cyclopropylacetamide?
2-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-N-cyclopropylacetamide has a molecular weight of 327.18 g/mol, XLogP of 1.55, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-N-cyclopropylacetamide is sourced from PubChem (CID 43430506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).