(E)-3-(4-bromophenyl)-N-(4,5-dihydro-1-benzofuran-3-ylmethyl)-N-methylprop-2-en-1-amine

C19H20BrNO — CID 139539961

IUPAC(E)-3-(4-bromophenyl)-N-(4,5-dihydro-1-benzofuran-3-ylmethyl)-N-methylprop-2-en-1-amine
SMILESCN(C/C=C/c1ccc(Br)cc1)Cc1coc2c1CCC=C2
InChIInChI=1S/C19H20BrNO/c1-21(12-4-5-15-8-10-17(20)11-9-15)13-16-14-22-19-7-3-2-6-18(16)19/h3-5,7-11,14H,2,6,12-13H2,1H3/b5-4+
InChIKeyWUIQJUXUWWUBIL-SNAWJCMRSA-N
MW358.28 g/mol
LogP5.15
Rot. Bonds5

About (E)-3-(4-bromophenyl)-N-(4,5-dihydro-1-benzofuran-3-ylmethyl)-N-methylprop-2-en-1-amine

(E)-3-(4-bromophenyl)-N-(4,5-dihydro-1-benzofuran-3-ylmethyl)-N-methylprop-2-en-1-amine (PubChem CID 139539961) has the molecular formula C19H20BrNO and a molecular weight of 358.28 g/mol. Its IUPAC name is (E)-3-(4-bromophenyl)-N-(4,5-dihydro-1-benzofuran-3-ylmethyl)-N-methylprop-2-en-1-amine.

Molecular Properties

Compound Name(E)-3-(4-bromophenyl)-N-(4,5-dihydro-1-benzofuran-3-ylmethyl)-N-methylprop-2-en-1-amine
PubChem CID139539961
Molecular FormulaC19H20BrNO
Molecular Weight358.28 g/mol
Exact Mass357.07
IUPAC Name(E)-3-(4-bromophenyl)-N-(4,5-dihydro-1-benzofuran-3-ylmethyl)-N-methylprop-2-en-1-amine
SMILESCN(C/C=C/c1ccc(Br)cc1)Cc1coc2c1CCC=C2
InChIInChI=1S/C19H20BrNO/c1-21(12-4-5-15-8-10-17(20)11-9-15)13-16-14-22-19-7-3-2-6-18(16)19/h3-5,7-11,14H,2,6,12-13H2,1H3/b5-4+
InChIKeyWUIQJUXUWWUBIL-SNAWJCMRSA-N
XLogP5.15
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.28
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-bromophenyl)-N-(4,5-dihydro-1-benzofuran-3-ylmethyl)-N-methylprop-2-en-1-amine?
The IUPAC name of (E)-3-(4-bromophenyl)-N-(4,5-dihydro-1-benzofuran-3-ylmethyl)-N-methylprop-2-en-1-amine (CID 139539961) is (E)-3-(4-bromophenyl)-N-(4,5-dihydro-1-benzofuran-3-ylmethyl)-N-methylprop-2-en-1-amine.
What is the SMILES notation for (E)-3-(4-bromophenyl)-N-(4,5-dihydro-1-benzofuran-3-ylmethyl)-N-methylprop-2-en-1-amine?
The canonical SMILES for (E)-3-(4-bromophenyl)-N-(4,5-dihydro-1-benzofuran-3-ylmethyl)-N-methylprop-2-en-1-amine is CN(C/C=C/c1ccc(Br)cc1)Cc1coc2c1CCC=C2.
What is the InChIKey of (E)-3-(4-bromophenyl)-N-(4,5-dihydro-1-benzofuran-3-ylmethyl)-N-methylprop-2-en-1-amine?
The InChIKey is WUIQJUXUWWUBIL-SNAWJCMRSA-N. The full InChI is InChI=1S/C19H20BrNO/c1-21(12-4-5-15-8-10-17(20)11-9-15)13-16-14-22-19-7-3-2-6-18(16)19/h3-5,7-11,14H,2,6,12-13H2,1H3/b5-4+.
What are the key properties of (E)-3-(4-bromophenyl)-N-(4,5-dihydro-1-benzofuran-3-ylmethyl)-N-methylprop-2-en-1-amine?
(E)-3-(4-bromophenyl)-N-(4,5-dihydro-1-benzofuran-3-ylmethyl)-N-methylprop-2-en-1-amine has a molecular weight of 358.28 g/mol, XLogP of 5.15, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-bromophenyl)-N-(4,5-dihydro-1-benzofuran-3-ylmethyl)-N-methylprop-2-en-1-amine is sourced from PubChem (CID 139539961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).