4-bromo-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-methylbutan-2-amine

C14H19Br2NO — CID 113484937

IUPAC4-bromo-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-methylbutan-2-amine
SMILESCC(CBr)C(C)NCc1cc(Br)cc2c1OCC2
InChIInChI=1S/C14H19Br2NO/c1-9(7-15)10(2)17-8-12-6-13(16)5-11-3-4-18-14(11)12/h5-6,9-10,17H,3-4,7-8H2,1-2H3
InChIKeyBYXNVONZCAPOFO-UHFFFAOYSA-N
MW377.12 g/mol
LogP3.89
Rot. Bonds5

About 4-bromo-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-methylbutan-2-amine

4-bromo-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-methylbutan-2-amine (PubChem CID 113484937) has the molecular formula C14H19Br2NO and a molecular weight of 377.12 g/mol. Its IUPAC name is 4-bromo-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-methylbutan-2-amine.

Molecular Properties

Compound Name4-bromo-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-methylbutan-2-amine
PubChem CID113484937
Molecular FormulaC14H19Br2NO
Molecular Weight377.12 g/mol
Exact Mass374.98
IUPAC Name4-bromo-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-methylbutan-2-amine
SMILESCC(CBr)C(C)NCc1cc(Br)cc2c1OCC2
InChIInChI=1S/C14H19Br2NO/c1-9(7-15)10(2)17-8-12-6-13(16)5-11-3-4-18-14(11)12/h5-6,9-10,17H,3-4,7-8H2,1-2H3
InChIKeyBYXNVONZCAPOFO-UHFFFAOYSA-N
XLogP3.89
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.12
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-1-methylsulfanylpropan-2-amine
CID 104755557
4-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]butan-2-ol
CID 113403288
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-methylsulfanylpropan-1-amine
CID 113449648
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-methylbutanamide
CID 104702736
4-bromo-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]butan-1-amine
CID 106844878
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2,2-diethoxyethanamine
CID 104702398
(2S)-2-amino-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3,3-dimethylbutanamide
CID 104702531
5-bromo-7-[2-(1-chloroethyl)-3-methylbutyl]-2,3-dihydro-1-benzofuran
CID 113403617
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)methylamino]-3-(2-methylpropoxy)propan-2-ol
CID 104702388
(3Z)-3-amino-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-hydroxyimino-2-methylpropanamide
CID 104703268
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-4-(ethylamino)pentan-2-one
CID 116566893

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-methylbutan-2-amine?
The IUPAC name of 4-bromo-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-methylbutan-2-amine (CID 113484937) is 4-bromo-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-methylbutan-2-amine.
What is the SMILES notation for 4-bromo-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-methylbutan-2-amine?
The canonical SMILES for 4-bromo-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-methylbutan-2-amine is CC(CBr)C(C)NCc1cc(Br)cc2c1OCC2.
What is the InChIKey of 4-bromo-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-methylbutan-2-amine?
The InChIKey is BYXNVONZCAPOFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19Br2NO/c1-9(7-15)10(2)17-8-12-6-13(16)5-11-3-4-18-14(11)12/h5-6,9-10,17H,3-4,7-8H2,1-2H3.
What are the key properties of 4-bromo-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-methylbutan-2-amine?
4-bromo-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-methylbutan-2-amine has a molecular weight of 377.12 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-methylbutan-2-amine is sourced from PubChem (CID 113484937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).