N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-(methylamino)propanamide

C13H17BrN2O2 — CID 113443019

IUPACN-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-(methylamino)propanamide
SMILESCNCCC(=O)NCc1cc(Br)cc2c1OCC2
InChIInChI=1S/C13H17BrN2O2/c1-15-4-2-12(17)16-8-10-7-11(14)6-9-3-5-18-13(9)10/h6-7,15H,2-5,8H2,1H3,(H,16,17)
InChIKeyGVWIMAPSOOVILZ-UHFFFAOYSA-N
MW313.20 g/mol
LogP1.61
Rot. Bonds5

About N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-(methylamino)propanamide

N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-(methylamino)propanamide (PubChem CID 113443019) has the molecular formula C13H17BrN2O2 and a molecular weight of 313.20 g/mol. Its IUPAC name is N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-(methylamino)propanamide.

Molecular Properties

Compound NameN-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-(methylamino)propanamide
PubChem CID113443019
Molecular FormulaC13H17BrN2O2
Molecular Weight313.20 g/mol
Exact Mass312.05
IUPAC NameN-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-(methylamino)propanamide
SMILESCNCCC(=O)NCc1cc(Br)cc2c1OCC2
InChIInChI=1S/C13H17BrN2O2/c1-15-4-2-12(17)16-8-10-7-11(14)6-9-3-5-18-13(9)10/h6-7,15H,2-5,8H2,1H3,(H,16,17)
InChIKeyGVWIMAPSOOVILZ-UHFFFAOYSA-N
XLogP1.61
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.20
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-methylbutanamide
CID 104702736
3-amino-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-4-methylpentanamide
CID 104702557
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-(furan-2-yl)propanamide
CID 104702793
3-amino-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]hexanamide
CID 104702617
3-(aminomethyl)-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]pentanamide
CID 104702478
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-4-methylcyclohexane-1-carboxamide
CID 104702788
(2S)-2-amino-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3,3-dimethylbutanamide
CID 104702531
2-amino-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3,3,3-trifluoro-2-methylpropanamide
CID 104702554
2-(aminomethyl)-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-ethylbutanamide
CID 104702479
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-pyridin-2-ylacetamide
CID 104702827
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-4-hydroxybenzamide
CID 104702882
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]bicyclo[3.1.0]hexane-6-carboxamide
CID 104702727

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-(methylamino)propanamide?
The IUPAC name of N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-(methylamino)propanamide (CID 113443019) is N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-(methylamino)propanamide.
What is the SMILES notation for N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-(methylamino)propanamide?
The canonical SMILES for N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-(methylamino)propanamide is CNCCC(=O)NCc1cc(Br)cc2c1OCC2.
What is the InChIKey of N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-(methylamino)propanamide?
The InChIKey is GVWIMAPSOOVILZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O2/c1-15-4-2-12(17)16-8-10-7-11(14)6-9-3-5-18-13(9)10/h6-7,15H,2-5,8H2,1H3,(H,16,17).
What are the key properties of N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-(methylamino)propanamide?
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-(methylamino)propanamide has a molecular weight of 313.20 g/mol, XLogP of 1.61, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-(methylamino)propanamide is sourced from PubChem (CID 113443019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).