(2E,4E)-N-(1-benzofuran-7-ylmethyl)-N-methyl-5-phenylpenta-2,4-dien-1-amine;hydrochloride

C21H22ClNO — CID 127050903

IUPAC(2E,4E)-N-(1-benzofuran-7-ylmethyl)-N-methyl-5-phenylpenta-2,4-dien-1-amine;hydrochloride
SMILESCN(C/C=C/C=C/c1ccccc1)Cc1cccc2ccoc12.Cl
InChIInChI=1S/C21H21NO.ClH/c1-22(15-7-3-6-11-18-9-4-2-5-10-18)17-20-13-8-12-19-14-16-23-21(19)20;/h2-14,16H,15,17H2,1H3;1H/b7-3+,11-6+;
InChIKeyDKVMIVRXLRRVBW-XDQOZCLWSA-N
MW339.87 g/mol
LogP5.56
Rot. Bonds6

About (2E,4E)-N-(1-benzofuran-7-ylmethyl)-N-methyl-5-phenylpenta-2,4-dien-1-amine;hydrochloride

(2E,4E)-N-(1-benzofuran-7-ylmethyl)-N-methyl-5-phenylpenta-2,4-dien-1-amine;hydrochloride (PubChem CID 127050903) has the molecular formula C21H22ClNO and a molecular weight of 339.87 g/mol. Its IUPAC name is (2E,4E)-N-(1-benzofuran-7-ylmethyl)-N-methyl-5-phenylpenta-2,4-dien-1-amine;hydrochloride.

Molecular Properties

Compound Name(2E,4E)-N-(1-benzofuran-7-ylmethyl)-N-methyl-5-phenylpenta-2,4-dien-1-amine;hydrochloride
PubChem CID127050903
Molecular FormulaC21H22ClNO
Molecular Weight339.87 g/mol
Exact Mass339.14
IUPAC Name(2E,4E)-N-(1-benzofuran-7-ylmethyl)-N-methyl-5-phenylpenta-2,4-dien-1-amine;hydrochloride
SMILESCN(C/C=C/C=C/c1ccccc1)Cc1cccc2ccoc12.Cl
InChIInChI=1S/C21H21NO.ClH/c1-22(15-7-3-6-11-18-9-4-2-5-10-18)17-20-13-8-12-19-14-16-23-21(19)20;/h2-14,16H,15,17H2,1H3;1H/b7-3+,11-6+;
InChIKeyDKVMIVRXLRRVBW-XDQOZCLWSA-N
XLogP5.56
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.87
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2E,4E)-N-(1-benzofuran-7-ylmethyl)-N-methyl-5-phenylpenta-2,4-dien-1-amine;hydrochloride with MolForge

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Launch Full Analysis

Related Compounds

(2-Benzofuran-6-yl-ethyl)-((R)-5-methoxy-1,2,3,4-tetrahydro-naphthalen-1-ylmethyl)-methyl-amine
CID 9928332
(2-Benzofuran-6-yl-ethyl)-((S)-5-methoxy-1,2,3,4-tetrahydro-naphthalen-1-ylmethyl)-methyl-amine
CID 44313303
(E)-6-[2-[[[4-(furan-2-yl)phenyl]carbonyl-methyl-amino]methyl]phenoxy]-4-methyl-hex-4-enoic acid
CID 121269371
(2-{2-[(2R)-2-methyl-1-pyrrolidinyl]ethyl}-1-benzofuran-5-yl)(phenyl)methanone
CID 9858858
1-[3-(2-{2-[(2R)-2-methyl-1-pyrrolidinyl]ethyl}-1-benzofuran-5-yl)phenyl]ethanone
CID 9884652
A-431404
CID 9906447
(4-Fluoro-3-methyl-phenyl)-{2-[2-((R)-2-methyl-pyrrolidin-1-yl)-ethyl]-benzofuran-5-yl}-methanone
CID 9925337
(3-fluorophenyl)(2-{2-[(2R)-2-methyl-1-pyrrolidinyl]ethyl}-1-benzofuran-5-yl)methanone
CID 9946461
(4-methoxyphenyl)(2-{2-[(2R)-2-methyl-1-pyrrolidinyl]ethyl}-1-benzofuran-5-yl)methanone
CID 10109322
cyclopropyl[4-(2-{2-[(2R)-2-methyl-1-pyrrolidinyl]ethyl}-1-benzofuran-5-yl)phenyl]methanone
CID 10109898
{2-[2-((R)-2-Methyl-pyrrolidin-1-yl)-ethyl]-benzofuran-5-yl}-p-tolyl-methanone
CID 10132440
cyclopropyl[3-(2-{2-[(2R)-2-methyl-1-pyrrolidinyl]ethyl}-1-benzofuran-5-yl)phenyl]methanone
CID 10133949

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-N-(1-benzofuran-7-ylmethyl)-N-methyl-5-phenylpenta-2,4-dien-1-amine;hydrochloride?
The IUPAC name of (2E,4E)-N-(1-benzofuran-7-ylmethyl)-N-methyl-5-phenylpenta-2,4-dien-1-amine;hydrochloride (CID 127050903) is (2E,4E)-N-(1-benzofuran-7-ylmethyl)-N-methyl-5-phenylpenta-2,4-dien-1-amine;hydrochloride.
What is the SMILES notation for (2E,4E)-N-(1-benzofuran-7-ylmethyl)-N-methyl-5-phenylpenta-2,4-dien-1-amine;hydrochloride?
The canonical SMILES for (2E,4E)-N-(1-benzofuran-7-ylmethyl)-N-methyl-5-phenylpenta-2,4-dien-1-amine;hydrochloride is CN(C/C=C/C=C/c1ccccc1)Cc1cccc2ccoc12.Cl.
What is the InChIKey of (2E,4E)-N-(1-benzofuran-7-ylmethyl)-N-methyl-5-phenylpenta-2,4-dien-1-amine;hydrochloride?
The InChIKey is DKVMIVRXLRRVBW-XDQOZCLWSA-N. The full InChI is InChI=1S/C21H21NO.ClH/c1-22(15-7-3-6-11-18-9-4-2-5-10-18)17-20-13-8-12-19-14-16-23-21(19)20;/h2-14,16H,15,17H2,1H3;1H/b7-3+,11-6+;.
What are the key properties of (2E,4E)-N-(1-benzofuran-7-ylmethyl)-N-methyl-5-phenylpenta-2,4-dien-1-amine;hydrochloride?
(2E,4E)-N-(1-benzofuran-7-ylmethyl)-N-methyl-5-phenylpenta-2,4-dien-1-amine;hydrochloride has a molecular weight of 339.87 g/mol, XLogP of 5.56, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-N-(1-benzofuran-7-ylmethyl)-N-methyl-5-phenylpenta-2,4-dien-1-amine;hydrochloride is sourced from PubChem (CID 127050903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).