(2S)-2-amino-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3,3-dimethylbutanamide

C15H21BrN2O2 — CID 104702531

IUPAC(2S)-2-amino-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3,3-dimethylbutanamide
SMILESCC(C)(C)[C@H](N)C(=O)NCc1cc(Br)cc2c1OCC2
InChIInChI=1S/C15H21BrN2O2/c1-15(2,3)13(17)14(19)18-8-10-7-11(16)6-9-4-5-20-12(9)10/h6-7,13H,4-5,8,17H2,1-3H3,(H,18,19)/t13-/m1/s1
InChIKeyFRFBTQPIVXTPAG-CYBMUJFWSA-N
MW341.25 g/mol
LogP2.37
Rot. Bonds3

About (2S)-2-amino-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3,3-dimethylbutanamide

(2S)-2-amino-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3,3-dimethylbutanamide (PubChem CID 104702531) has the molecular formula C15H21BrN2O2 and a molecular weight of 341.25 g/mol. Its IUPAC name is (2S)-2-amino-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3,3-dimethylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3,3-dimethylbutanamide
PubChem CID104702531
Molecular FormulaC15H21BrN2O2
Molecular Weight341.25 g/mol
Exact Mass340.08
IUPAC Name(2S)-2-amino-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3,3-dimethylbutanamide
SMILESCC(C)(C)[C@H](N)C(=O)NCc1cc(Br)cc2c1OCC2
InChIInChI=1S/C15H21BrN2O2/c1-15(2,3)13(17)14(19)18-8-10-7-11(16)6-9-4-5-20-12(9)10/h6-7,13H,4-5,8,17H2,1-3H3,(H,18,19)/t13-/m1/s1
InChIKeyFRFBTQPIVXTPAG-CYBMUJFWSA-N
XLogP2.37
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.25
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-2-amino-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3,3-dimethylbutanamide with MolForge

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Related Compounds

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-methylbutanamide
CID 104702736
(3Z)-3-amino-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-hydroxyimino-2-methylpropanamide
CID 104703268
2-amino-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3,3,3-trifluoro-2-methylpropanamide
CID 104702554
3-amino-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]hexanamide
CID 104702617
2-(aminomethyl)-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-methylbutanamide
CID 104702546
2-(aminomethyl)-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-ethylbutanamide
CID 104702479
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-dimethylbutan-2-amine
CID 113403543
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-(methylamino)propanamide
CID 113443019
(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 (2S)-2-amino-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3,3-dimethylbutanamide?
The IUPAC name of (2S)-2-amino-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3,3-dimethylbutanamide (CID 104702531) is (2S)-2-amino-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3,3-dimethylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3,3-dimethylbutanamide?
The canonical SMILES for (2S)-2-amino-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3,3-dimethylbutanamide is CC(C)(C)[C@H](N)C(=O)NCc1cc(Br)cc2c1OCC2.
What is the InChIKey of (2S)-2-amino-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3,3-dimethylbutanamide?
The InChIKey is FRFBTQPIVXTPAG-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H21BrN2O2/c1-15(2,3)13(17)14(19)18-8-10-7-11(16)6-9-4-5-20-12(9)10/h6-7,13H,4-5,8,17H2,1-3H3,(H,18,19)/t13-/m1/s1.
What are the key properties of (2S)-2-amino-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3,3-dimethylbutanamide?
(2S)-2-amino-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3,3-dimethylbutanamide has a molecular weight of 341.25 g/mol, XLogP of 2.37, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3,3-dimethylbutanamide is sourced from PubChem (CID 104702531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).