(E)-N-(1-benzofuran-7-ylmethyl)-3-(4-fluorophenyl)-N-methylprop-2-en-1-amine;hydrochloride

C19H19ClFNO — CID 127048629

IUPAC(E)-N-(1-benzofuran-7-ylmethyl)-3-(4-fluorophenyl)-N-methylprop-2-en-1-amine;hydrochloride
SMILESCN(C/C=C/c1ccc(F)cc1)Cc1cccc2ccoc12.Cl
InChIInChI=1S/C19H18FNO.ClH/c1-21(12-3-4-15-7-9-18(20)10-8-15)14-17-6-2-5-16-11-13-22-19(16)17;/h2-11,13H,12,14H2,1H3;1H/b4-3+;
InChIKeyNEDVVZBDCKRRLL-BJILWQEISA-N
MW331.82 g/mol
LogP5.14
Rot. Bonds5

About (E)-N-(1-benzofuran-7-ylmethyl)-3-(4-fluorophenyl)-N-methylprop-2-en-1-amine;hydrochloride

(E)-N-(1-benzofuran-7-ylmethyl)-3-(4-fluorophenyl)-N-methylprop-2-en-1-amine;hydrochloride (PubChem CID 127048629) has the molecular formula C19H19ClFNO and a molecular weight of 331.82 g/mol. Its IUPAC name is (E)-N-(1-benzofuran-7-ylmethyl)-3-(4-fluorophenyl)-N-methylprop-2-en-1-amine;hydrochloride.

Molecular Properties

Compound Name(E)-N-(1-benzofuran-7-ylmethyl)-3-(4-fluorophenyl)-N-methylprop-2-en-1-amine;hydrochloride
PubChem CID127048629
Molecular FormulaC19H19ClFNO
Molecular Weight331.82 g/mol
Exact Mass331.11
IUPAC Name(E)-N-(1-benzofuran-7-ylmethyl)-3-(4-fluorophenyl)-N-methylprop-2-en-1-amine;hydrochloride
SMILESCN(C/C=C/c1ccc(F)cc1)Cc1cccc2ccoc12.Cl
InChIInChI=1S/C19H18FNO.ClH/c1-21(12-3-4-15-7-9-18(20)10-8-15)14-17-6-2-5-16-11-13-22-19(16)17;/h2-11,13H,12,14H2,1H3;1H/b4-3+;
InChIKeyNEDVVZBDCKRRLL-BJILWQEISA-N
XLogP5.14
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.82
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (E)-N-(1-benzofuran-7-ylmethyl)-3-(4-fluorophenyl)-N-methylprop-2-en-1-amine;hydrochloride?
The IUPAC name of (E)-N-(1-benzofuran-7-ylmethyl)-3-(4-fluorophenyl)-N-methylprop-2-en-1-amine;hydrochloride (CID 127048629) is (E)-N-(1-benzofuran-7-ylmethyl)-3-(4-fluorophenyl)-N-methylprop-2-en-1-amine;hydrochloride.
What is the SMILES notation for (E)-N-(1-benzofuran-7-ylmethyl)-3-(4-fluorophenyl)-N-methylprop-2-en-1-amine;hydrochloride?
The canonical SMILES for (E)-N-(1-benzofuran-7-ylmethyl)-3-(4-fluorophenyl)-N-methylprop-2-en-1-amine;hydrochloride is CN(C/C=C/c1ccc(F)cc1)Cc1cccc2ccoc12.Cl.
What is the InChIKey of (E)-N-(1-benzofuran-7-ylmethyl)-3-(4-fluorophenyl)-N-methylprop-2-en-1-amine;hydrochloride?
The InChIKey is NEDVVZBDCKRRLL-BJILWQEISA-N. The full InChI is InChI=1S/C19H18FNO.ClH/c1-21(12-3-4-15-7-9-18(20)10-8-15)14-17-6-2-5-16-11-13-22-19(16)17;/h2-11,13H,12,14H2,1H3;1H/b4-3+;.
What are the key properties of (E)-N-(1-benzofuran-7-ylmethyl)-3-(4-fluorophenyl)-N-methylprop-2-en-1-amine;hydrochloride?
(E)-N-(1-benzofuran-7-ylmethyl)-3-(4-fluorophenyl)-N-methylprop-2-en-1-amine;hydrochloride has a molecular weight of 331.82 g/mol, XLogP of 5.14, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(1-benzofuran-7-ylmethyl)-3-(4-fluorophenyl)-N-methylprop-2-en-1-amine;hydrochloride is sourced from PubChem (CID 127048629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).