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

C15H21BrN2O2 — CID 104702546

IUPAC2-(aminomethyl)-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-methylbutanamide
SMILESCCC(C)(CN)C(=O)NCc1cc(Br)cc2c1OCC2
InChIInChI=1S/C15H21BrN2O2/c1-3-15(2,9-17)14(19)18-8-11-7-12(16)6-10-4-5-20-13(10)11/h6-7H,3-5,8-9,17H2,1-2H3,(H,18,19)
InChIKeyQOXRRAYTJFMJBE-UHFFFAOYSA-N
MW341.25 g/mol
LogP2.38
Rot. Bonds5

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

2-(aminomethyl)-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-methylbutanamide (PubChem CID 104702546) has the molecular formula C15H21BrN2O2 and a molecular weight of 341.25 g/mol. Its IUPAC name is 2-(aminomethyl)-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-methylbutanamide.

Molecular Properties

Compound Name2-(aminomethyl)-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-methylbutanamide
PubChem CID104702546
Molecular FormulaC15H21BrN2O2
Molecular Weight341.25 g/mol
Exact Mass340.08
IUPAC Name2-(aminomethyl)-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-methylbutanamide
SMILESCCC(C)(CN)C(=O)NCc1cc(Br)cc2c1OCC2
InChIInChI=1S/C15H21BrN2O2/c1-3-15(2,9-17)14(19)18-8-11-7-12(16)6-10-4-5-20-13(10)11/h6-7H,3-5,8-9,17H2,1-2H3,(H,18,19)
InChIKeyQOXRRAYTJFMJBE-UHFFFAOYSA-N
XLogP2.38
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.25
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(aminomethyl)-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-ethylbutanamide
CID 104702479
2-amino-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3,3,3-trifluoro-2-methylpropanamide
CID 104702554
(2S)-2-amino-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3,3-dimethylbutanamide
CID 104702531
3-(aminomethyl)-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]pentanamide
CID 104702478
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3,3-dimethylpentan-2-one
CID 115796917
(3Z)-3-amino-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-hydroxyimino-2-methylpropanamide
CID 104703268
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]hexanamide
CID 104702617
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-(methylamino)propanamide
CID 113443019
3-amino-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-4-methylpentanamide
CID 104702557
(2R)-2-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylcarbamoylamino]butanoic acid
CID 104703218
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-4-methylcyclohexane-1-carboxamide
CID 104702788

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-methylbutanamide?
The IUPAC name of 2-(aminomethyl)-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-methylbutanamide (CID 104702546) is 2-(aminomethyl)-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-methylbutanamide.
What is the SMILES notation for 2-(aminomethyl)-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-methylbutanamide?
The canonical SMILES for 2-(aminomethyl)-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-methylbutanamide is CCC(C)(CN)C(=O)NCc1cc(Br)cc2c1OCC2.
What is the InChIKey of 2-(aminomethyl)-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-methylbutanamide?
The InChIKey is QOXRRAYTJFMJBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O2/c1-3-15(2,9-17)14(19)18-8-11-7-12(16)6-10-4-5-20-13(10)11/h6-7H,3-5,8-9,17H2,1-2H3,(H,18,19).
What are the key properties of 2-(aminomethyl)-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-methylbutanamide?
2-(aminomethyl)-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-methylbutanamide has a molecular weight of 341.25 g/mol, XLogP of 2.38, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-methylbutanamide is sourced from PubChem (CID 104702546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).