(E)-N-(1-benzofuran-7-ylmethyl)-N-methyl-3-(4-methylphenyl)prop-2-en-1-amine;hydrochloride

C20H22ClNO — CID 127050272

IUPAC(E)-N-(1-benzofuran-7-ylmethyl)-N-methyl-3-(4-methylphenyl)prop-2-en-1-amine;hydrochloride
SMILESCc1ccc(/C=C/CN(C)Cc2cccc3ccoc23)cc1.Cl
InChIInChI=1S/C20H21NO.ClH/c1-16-8-10-17(11-9-16)5-4-13-21(2)15-19-7-3-6-18-12-14-22-20(18)19;/h3-12,14H,13,15H2,1-2H3;1H/b5-4+;
InChIKeyMHEIKJPQBMANLO-FXRZFVDSSA-N
MW327.86 g/mol
LogP5.31
Rot. Bonds5

About (E)-N-(1-benzofuran-7-ylmethyl)-N-methyl-3-(4-methylphenyl)prop-2-en-1-amine;hydrochloride

(E)-N-(1-benzofuran-7-ylmethyl)-N-methyl-3-(4-methylphenyl)prop-2-en-1-amine;hydrochloride (PubChem CID 127050272) has the molecular formula C20H22ClNO and a molecular weight of 327.86 g/mol. Its IUPAC name is (E)-N-(1-benzofuran-7-ylmethyl)-N-methyl-3-(4-methylphenyl)prop-2-en-1-amine;hydrochloride.

Molecular Properties

Compound Name(E)-N-(1-benzofuran-7-ylmethyl)-N-methyl-3-(4-methylphenyl)prop-2-en-1-amine;hydrochloride
PubChem CID127050272
Molecular FormulaC20H22ClNO
Molecular Weight327.86 g/mol
Exact Mass327.14
IUPAC Name(E)-N-(1-benzofuran-7-ylmethyl)-N-methyl-3-(4-methylphenyl)prop-2-en-1-amine;hydrochloride
SMILESCc1ccc(/C=C/CN(C)Cc2cccc3ccoc23)cc1.Cl
InChIInChI=1S/C20H21NO.ClH/c1-16-8-10-17(11-9-16)5-4-13-21(2)15-19-7-3-6-18-12-14-22-20(18)19;/h3-12,14H,13,15H2,1-2H3;1H/b5-4+;
InChIKeyMHEIKJPQBMANLO-FXRZFVDSSA-N
XLogP5.31
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.86
LogP ≤ 55.31
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)-N-methyl-3-(4-methylphenyl)prop-2-en-1-amine;hydrochloride?
The IUPAC name of (E)-N-(1-benzofuran-7-ylmethyl)-N-methyl-3-(4-methylphenyl)prop-2-en-1-amine;hydrochloride (CID 127050272) is (E)-N-(1-benzofuran-7-ylmethyl)-N-methyl-3-(4-methylphenyl)prop-2-en-1-amine;hydrochloride.
What is the SMILES notation for (E)-N-(1-benzofuran-7-ylmethyl)-N-methyl-3-(4-methylphenyl)prop-2-en-1-amine;hydrochloride?
The canonical SMILES for (E)-N-(1-benzofuran-7-ylmethyl)-N-methyl-3-(4-methylphenyl)prop-2-en-1-amine;hydrochloride is Cc1ccc(/C=C/CN(C)Cc2cccc3ccoc23)cc1.Cl.
What is the InChIKey of (E)-N-(1-benzofuran-7-ylmethyl)-N-methyl-3-(4-methylphenyl)prop-2-en-1-amine;hydrochloride?
The InChIKey is MHEIKJPQBMANLO-FXRZFVDSSA-N. The full InChI is InChI=1S/C20H21NO.ClH/c1-16-8-10-17(11-9-16)5-4-13-21(2)15-19-7-3-6-18-12-14-22-20(18)19;/h3-12,14H,13,15H2,1-2H3;1H/b5-4+;.
What are the key properties of (E)-N-(1-benzofuran-7-ylmethyl)-N-methyl-3-(4-methylphenyl)prop-2-en-1-amine;hydrochloride?
(E)-N-(1-benzofuran-7-ylmethyl)-N-methyl-3-(4-methylphenyl)prop-2-en-1-amine;hydrochloride has a molecular weight of 327.86 g/mol, XLogP of 5.31, 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)-N-methyl-3-(4-methylphenyl)prop-2-en-1-amine;hydrochloride is sourced from PubChem (CID 127050272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).