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

C16H23BrN2O2 — CID 104702479

IUPAC2-(aminomethyl)-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-ethylbutanamide
SMILESCCC(CC)(CN)C(=O)NCc1cc(Br)cc2c1OCC2
InChIInChI=1S/C16H23BrN2O2/c1-3-16(4-2,10-18)15(20)19-9-12-8-13(17)7-11-5-6-21-14(11)12/h7-8H,3-6,9-10,18H2,1-2H3,(H,19,20)
InChIKeyCWXRBFSZBPCNQJ-UHFFFAOYSA-N
MW355.28 g/mol
LogP2.77
Rot. Bonds6

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

2-(aminomethyl)-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-ethylbutanamide (PubChem CID 104702479) has the molecular formula C16H23BrN2O2 and a molecular weight of 355.28 g/mol. Its IUPAC name is 2-(aminomethyl)-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-ethylbutanamide.

Molecular Properties

Compound Name2-(aminomethyl)-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-ethylbutanamide
PubChem CID104702479
Molecular FormulaC16H23BrN2O2
Molecular Weight355.28 g/mol
Exact Mass354.09
IUPAC Name2-(aminomethyl)-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-ethylbutanamide
SMILESCCC(CC)(CN)C(=O)NCc1cc(Br)cc2c1OCC2
InChIInChI=1S/C16H23BrN2O2/c1-3-16(4-2,10-18)15(20)19-9-12-8-13(17)7-11-5-6-21-14(11)12/h7-8H,3-6,9-10,18H2,1-2H3,(H,19,20)
InChIKeyCWXRBFSZBPCNQJ-UHFFFAOYSA-N
XLogP2.77
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.28
LogP ≤ 52.77
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-methylbutanamide
CID 104702546
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
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
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
(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-ethylbutanamide?
The IUPAC name of 2-(aminomethyl)-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-ethylbutanamide (CID 104702479) is 2-(aminomethyl)-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-ethylbutanamide.
What is the SMILES notation for 2-(aminomethyl)-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-ethylbutanamide?
The canonical SMILES for 2-(aminomethyl)-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-ethylbutanamide is CCC(CC)(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-ethylbutanamide?
The InChIKey is CWXRBFSZBPCNQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2O2/c1-3-16(4-2,10-18)15(20)19-9-12-8-13(17)7-11-5-6-21-14(11)12/h7-8H,3-6,9-10,18H2,1-2H3,(H,19,20).
What are the key properties of 2-(aminomethyl)-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-ethylbutanamide?
2-(aminomethyl)-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-ethylbutanamide has a molecular weight of 355.28 g/mol, XLogP of 2.77, 6 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-ethylbutanamide is sourced from PubChem (CID 104702479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).