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

C19H19ClN2O3 — CID 127050576

IUPAC(E)-N-(1-benzofuran-7-ylmethyl)-N-methyl-3-(3-nitrophenyl)prop-2-en-1-amine;hydrochloride
SMILESCN(C/C=C/c1cccc([N+](=O)[O-])c1)Cc1cccc2ccoc12.Cl
InChIInChI=1S/C19H18N2O3.ClH/c1-20(14-17-8-3-7-16-10-12-24-19(16)17)11-4-6-15-5-2-9-18(13-15)21(22)23;/h2-10,12-13H,11,14H2,1H3;1H/b6-4+;
InChIKeyUJKAMSMMRFVZTL-CVDVRWGVSA-N
MW358.83 g/mol
LogP4.91
Rot. Bonds6

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

(E)-N-(1-benzofuran-7-ylmethyl)-N-methyl-3-(3-nitrophenyl)prop-2-en-1-amine;hydrochloride (PubChem CID 127050576) has the molecular formula C19H19ClN2O3 and a molecular weight of 358.83 g/mol. Its IUPAC name is (E)-N-(1-benzofuran-7-ylmethyl)-N-methyl-3-(3-nitrophenyl)prop-2-en-1-amine;hydrochloride.

Molecular Properties

Compound Name(E)-N-(1-benzofuran-7-ylmethyl)-N-methyl-3-(3-nitrophenyl)prop-2-en-1-amine;hydrochloride
PubChem CID127050576
Molecular FormulaC19H19ClN2O3
Molecular Weight358.83 g/mol
Exact Mass358.11
IUPAC Name(E)-N-(1-benzofuran-7-ylmethyl)-N-methyl-3-(3-nitrophenyl)prop-2-en-1-amine;hydrochloride
SMILESCN(C/C=C/c1cccc([N+](=O)[O-])c1)Cc1cccc2ccoc12.Cl
InChIInChI=1S/C19H18N2O3.ClH/c1-20(14-17-8-3-7-16-10-12-24-19(16)17)11-4-6-15-5-2-9-18(13-15)21(22)23;/h2-10,12-13H,11,14H2,1H3;1H/b6-4+;
InChIKeyUJKAMSMMRFVZTL-CVDVRWGVSA-N
XLogP4.91
TPSA59.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.83
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

{2-[2-((R)-2-Methyl-pyrrolidin-1-yl)-ethyl]-benzofuran-5-ylmethyl}-(4-nitro-phenyl)-amine
CID 11703595
[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]-(4-nitrophenyl)methanone
CID 56963799
(E)-N-(1-benzofuran-7-ylmethyl)-3-(4-fluorophenyl)-N-methylprop-2-en-1-amine;hydrochloride
CID 127048629
(E)-N-(1-benzofuran-7-ylmethyl)-N-methyl-3-phenylprop-2-en-1-amine;hydrochloride
CID 127049624
(E)-N-(1-benzofuran-7-ylmethyl)-3-(4-methoxyphenyl)-N-methylprop-2-en-1-amine;hydrochloride
CID 127050268
(E)-N-(1-benzofuran-7-ylmethyl)-N-methyl-3-(4-methylphenyl)prop-2-en-1-amine;hydrochloride
CID 127050272
(E)-N-(1-benzofuran-7-ylmethyl)-3-(2-fluorophenyl)-N-methylprop-2-en-1-amine;hydrochloride
CID 127050274
(2E,4E)-N-(1-benzofuran-7-ylmethyl)-N-methyl-5-phenylpenta-2,4-dien-1-amine;hydrochloride
CID 127050903
N-(1-benzofuran-7-ylmethyl)-N-methyl-3-phenylprop-2-yn-1-amine;hydrochloride
CID 127050909
(E)-N-(1-benzofuran-7-ylmethyl)-N-methyl-3-(4-nitrophenyl)prop-2-en-1-amine;hydrochloride
CID 127051175
(E)-N-(1-benzofuran-7-ylmethyl)-3-(3-fluorophenyl)-N-methylprop-2-en-1-amine;hydrochloride
CID 127051434
(E)-N-(1-benzofuran-3-ylmethyl)-N-methyl-3-(4-nitrophenyl)prop-2-en-1-amine;hydrochloride
CID 137654452

Frequently Asked Questions

What is the IUPAC name of (E)-N-(1-benzofuran-7-ylmethyl)-N-methyl-3-(3-nitrophenyl)prop-2-en-1-amine;hydrochloride?
The IUPAC name of (E)-N-(1-benzofuran-7-ylmethyl)-N-methyl-3-(3-nitrophenyl)prop-2-en-1-amine;hydrochloride (CID 127050576) is (E)-N-(1-benzofuran-7-ylmethyl)-N-methyl-3-(3-nitrophenyl)prop-2-en-1-amine;hydrochloride.
What is the SMILES notation for (E)-N-(1-benzofuran-7-ylmethyl)-N-methyl-3-(3-nitrophenyl)prop-2-en-1-amine;hydrochloride?
The canonical SMILES for (E)-N-(1-benzofuran-7-ylmethyl)-N-methyl-3-(3-nitrophenyl)prop-2-en-1-amine;hydrochloride is CN(C/C=C/c1cccc([N+](=O)[O-])c1)Cc1cccc2ccoc12.Cl.
What is the InChIKey of (E)-N-(1-benzofuran-7-ylmethyl)-N-methyl-3-(3-nitrophenyl)prop-2-en-1-amine;hydrochloride?
The InChIKey is UJKAMSMMRFVZTL-CVDVRWGVSA-N. The full InChI is InChI=1S/C19H18N2O3.ClH/c1-20(14-17-8-3-7-16-10-12-24-19(16)17)11-4-6-15-5-2-9-18(13-15)21(22)23;/h2-10,12-13H,11,14H2,1H3;1H/b6-4+;.
What are the key properties of (E)-N-(1-benzofuran-7-ylmethyl)-N-methyl-3-(3-nitrophenyl)prop-2-en-1-amine;hydrochloride?
(E)-N-(1-benzofuran-7-ylmethyl)-N-methyl-3-(3-nitrophenyl)prop-2-en-1-amine;hydrochloride has a molecular weight of 358.83 g/mol, XLogP of 4.91, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(1-benzofuran-7-ylmethyl)-N-methyl-3-(3-nitrophenyl)prop-2-en-1-amine;hydrochloride is sourced from PubChem (CID 127050576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).