1-(3,5-dibromophenyl)-3-(2,3-dihydro-1-benzofuran-5-yl)propan-1-amine

C17H17Br2NO — CID 107975539

IUPAC1-(3,5-dibromophenyl)-3-(2,3-dihydro-1-benzofuran-5-yl)propan-1-amine
SMILESNC(CCc1ccc2c(c1)CCO2)c1cc(Br)cc(Br)c1
InChIInChI=1S/C17H17Br2NO/c18-14-8-13(9-15(19)10-14)16(20)3-1-11-2-4-17-12(7-11)5-6-21-17/h2,4,7-10,16H,1,3,5-6,20H2
InChIKeyRIKFGSKCADSNQO-UHFFFAOYSA-N
MW411.14 g/mol
LogP4.78
Rot. Bonds4

About 1-(3,5-dibromophenyl)-3-(2,3-dihydro-1-benzofuran-5-yl)propan-1-amine

1-(3,5-dibromophenyl)-3-(2,3-dihydro-1-benzofuran-5-yl)propan-1-amine (PubChem CID 107975539) has the molecular formula C17H17Br2NO and a molecular weight of 411.14 g/mol. Its IUPAC name is 1-(3,5-dibromophenyl)-3-(2,3-dihydro-1-benzofuran-5-yl)propan-1-amine.

Molecular Properties

Compound Name1-(3,5-dibromophenyl)-3-(2,3-dihydro-1-benzofuran-5-yl)propan-1-amine
PubChem CID107975539
Molecular FormulaC17H17Br2NO
Molecular Weight411.14 g/mol
Exact Mass408.97
IUPAC Name1-(3,5-dibromophenyl)-3-(2,3-dihydro-1-benzofuran-5-yl)propan-1-amine
SMILESNC(CCc1ccc2c(c1)CCO2)c1cc(Br)cc(Br)c1
InChIInChI=1S/C17H17Br2NO/c18-14-8-13(9-15(19)10-14)16(20)3-1-11-2-4-17-12(7-11)5-6-21-17/h2,4,7-10,16H,1,3,5-6,20H2
InChIKeyRIKFGSKCADSNQO-UHFFFAOYSA-N
XLogP4.78
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.14
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-bromo-4-methylphenyl)-3-(2,3-dihydro-1-benzofuran-5-yl)propan-1-amine
CID 115864516
3-(2,3-dihydro-1-benzofuran-5-yl)-1-(3-fluorophenyl)propan-1-amine
CID 65447215
1-(4,5-dibromothiophen-2-yl)-3-(2,3-dihydro-1-benzofuran-5-yl)propan-1-amine
CID 115864469
1-(2-bromo-5-fluorophenyl)-3-(2,3-dihydro-1-benzofuran-5-yl)propan-1-amine
CID 115864584
1-(2-bromo-4-fluorophenyl)-3-(2,3-dihydro-1-benzofuran-5-yl)propan-1-amine
CID 115864580
1-(2-bromo-3-fluorophenyl)-3-(2,3-dihydro-1-benzofuran-5-yl)propan-1-amine
CID 115864593
1-(2,3-dihydro-1-benzofuran-5-yl)-5-methylhexan-3-amine
CID 65446268
1-(2,5-dichlorophenyl)-3-(2,3-dihydro-1-benzofuran-5-yl)propan-1-amine
CID 115864532
5-(3-bromo-3-phenylpropyl)-2,3-dihydro-1-benzofuran
CID 104544411
1-(5-bromofuran-2-yl)-3-(2,3-dihydro-1-benzofuran-5-yl)propan-1-ol
CID 65445840
5-(2,3-dihydro-1-benzofuran-5-yl)-3-methylpentan-1-amine
CID 65300933
4-(2,3-dihydro-1-benzofuran-5-yl)-1-(4-methylphenyl)butan-2-amine
CID 65446280

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dibromophenyl)-3-(2,3-dihydro-1-benzofuran-5-yl)propan-1-amine?
The IUPAC name of 1-(3,5-dibromophenyl)-3-(2,3-dihydro-1-benzofuran-5-yl)propan-1-amine (CID 107975539) is 1-(3,5-dibromophenyl)-3-(2,3-dihydro-1-benzofuran-5-yl)propan-1-amine.
What is the SMILES notation for 1-(3,5-dibromophenyl)-3-(2,3-dihydro-1-benzofuran-5-yl)propan-1-amine?
The canonical SMILES for 1-(3,5-dibromophenyl)-3-(2,3-dihydro-1-benzofuran-5-yl)propan-1-amine is NC(CCc1ccc2c(c1)CCO2)c1cc(Br)cc(Br)c1.
What is the InChIKey of 1-(3,5-dibromophenyl)-3-(2,3-dihydro-1-benzofuran-5-yl)propan-1-amine?
The InChIKey is RIKFGSKCADSNQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Br2NO/c18-14-8-13(9-15(19)10-14)16(20)3-1-11-2-4-17-12(7-11)5-6-21-17/h2,4,7-10,16H,1,3,5-6,20H2.
What are the key properties of 1-(3,5-dibromophenyl)-3-(2,3-dihydro-1-benzofuran-5-yl)propan-1-amine?
1-(3,5-dibromophenyl)-3-(2,3-dihydro-1-benzofuran-5-yl)propan-1-amine has a molecular weight of 411.14 g/mol, XLogP of 4.78, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dibromophenyl)-3-(2,3-dihydro-1-benzofuran-5-yl)propan-1-amine is sourced from PubChem (CID 107975539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).