N-[(3,5-dibromo-2-methoxyphenyl)methyl]-2,3-dihydro-1-benzofuran-5-amine

C16H15Br2NO2 — CID 43788545

IUPACN-[(3,5-dibromo-2-methoxyphenyl)methyl]-2,3-dihydro-1-benzofuran-5-amine
SMILESCOc1c(Br)cc(Br)cc1CNc1ccc2c(c1)CCO2
InChIInChI=1S/C16H15Br2NO2/c1-20-16-11(6-12(17)8-14(16)18)9-19-13-2-3-15-10(7-13)4-5-21-15/h2-3,6-8,19H,4-5,9H2,1H3
InChIKeyFFGYBJLPEQMUBN-UHFFFAOYSA-N
MW413.11 g/mol
LogP4.77
Rot. Bonds4

About N-[(3,5-dibromo-2-methoxyphenyl)methyl]-2,3-dihydro-1-benzofuran-5-amine

N-[(3,5-dibromo-2-methoxyphenyl)methyl]-2,3-dihydro-1-benzofuran-5-amine (PubChem CID 43788545) has the molecular formula C16H15Br2NO2 and a molecular weight of 413.11 g/mol. Its IUPAC name is N-[(3,5-dibromo-2-methoxyphenyl)methyl]-2,3-dihydro-1-benzofuran-5-amine.

Molecular Properties

Compound NameN-[(3,5-dibromo-2-methoxyphenyl)methyl]-2,3-dihydro-1-benzofuran-5-amine
PubChem CID43788545
Molecular FormulaC16H15Br2NO2
Molecular Weight413.11 g/mol
Exact Mass410.95
IUPAC NameN-[(3,5-dibromo-2-methoxyphenyl)methyl]-2,3-dihydro-1-benzofuran-5-amine
SMILESCOc1c(Br)cc(Br)cc1CNc1ccc2c(c1)CCO2
InChIInChI=1S/C16H15Br2NO2/c1-20-16-11(6-12(17)8-14(16)18)9-19-13-2-3-15-10(7-13)4-5-21-15/h2-3,6-8,19H,4-5,9H2,1H3
InChIKeyFFGYBJLPEQMUBN-UHFFFAOYSA-N
XLogP4.77
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.11
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-[(3-bromo-4-methoxyphenyl)methyl]-2,3-dihydro-1-benzofuran-5-amine
CID 43788544
N-[(4-bromo-2-fluorophenyl)methyl]-2,3-dihydro-1-benzofuran-5-amine
CID 43426557
N-[(3,5-dibromo-2-methoxyphenyl)methyl]-3-fluoro-4-methylaniline
CID 43764382
N-[(3,5-dibromo-2-methoxyphenyl)methyl]-3-fluoro-4-methoxyaniline
CID 43775873
N-[(3-bromo-4-methylphenyl)methyl]-2,3-dihydro-1-benzofuran-5-amine
CID 105401308
2,4,6-tribromo-N-[(3,5-dibromo-2-methoxyphenyl)methyl]aniline
CID 63425377
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2,3-dihydro-1-benzofuran-5-amine
CID 43732713
2-[4-[(3,5-dibromo-2-methoxyphenyl)methylamino]phenyl]acetonitrile
CID 43786400
3-bromo-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-methylaniline
CID 63333075
N-[(4-chloro-2-methylphenyl)methyl]-2,3-dihydro-1-benzofuran-5-amine
CID 104854209
N-[(5-chloro-2-fluorophenyl)methyl]-2,3-dihydro-1-benzofuran-5-amine
CID 115762404
N-(1,3-benzodioxol-4-ylmethyl)-2,3-dihydro-1-benzofuran-5-amine
CID 43732597

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dibromo-2-methoxyphenyl)methyl]-2,3-dihydro-1-benzofuran-5-amine?
The IUPAC name of N-[(3,5-dibromo-2-methoxyphenyl)methyl]-2,3-dihydro-1-benzofuran-5-amine (CID 43788545) is N-[(3,5-dibromo-2-methoxyphenyl)methyl]-2,3-dihydro-1-benzofuran-5-amine.
What is the SMILES notation for N-[(3,5-dibromo-2-methoxyphenyl)methyl]-2,3-dihydro-1-benzofuran-5-amine?
The canonical SMILES for N-[(3,5-dibromo-2-methoxyphenyl)methyl]-2,3-dihydro-1-benzofuran-5-amine is COc1c(Br)cc(Br)cc1CNc1ccc2c(c1)CCO2.
What is the InChIKey of N-[(3,5-dibromo-2-methoxyphenyl)methyl]-2,3-dihydro-1-benzofuran-5-amine?
The InChIKey is FFGYBJLPEQMUBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Br2NO2/c1-20-16-11(6-12(17)8-14(16)18)9-19-13-2-3-15-10(7-13)4-5-21-15/h2-3,6-8,19H,4-5,9H2,1H3.
What are the key properties of N-[(3,5-dibromo-2-methoxyphenyl)methyl]-2,3-dihydro-1-benzofuran-5-amine?
N-[(3,5-dibromo-2-methoxyphenyl)methyl]-2,3-dihydro-1-benzofuran-5-amine has a molecular weight of 413.11 g/mol, XLogP of 4.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dibromo-2-methoxyphenyl)methyl]-2,3-dihydro-1-benzofuran-5-amine is sourced from PubChem (CID 43788545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).