(E)-N-benzyl-N-methyl-3-(2-nitrophenyl)prop-2-en-1-amine

C17H18N2O2 — CID 782786

IUPAC(E)-N-benzyl-N-methyl-3-(2-nitrophenyl)prop-2-en-1-amine
SMILESCN(C/C=C/c1ccccc1[N+](=O)[O-])Cc1ccccc1
InChIInChI=1S/C17H18N2O2/c1-18(14-15-8-3-2-4-9-15)13-7-11-16-10-5-6-12-17(16)19(20)21/h2-12H,13-14H2,1H3/b11-7+
InChIKeyQORYOCYECXKNSZ-YRNVUSSQSA-N
MW282.34 g/mol
LogP3.74
Rot. Bonds6

About (E)-N-benzyl-N-methyl-3-(2-nitrophenyl)prop-2-en-1-amine

(E)-N-benzyl-N-methyl-3-(2-nitrophenyl)prop-2-en-1-amine (PubChem CID 782786) has the molecular formula C17H18N2O2 and a molecular weight of 282.34 g/mol. Its IUPAC name is (E)-N-benzyl-N-methyl-3-(2-nitrophenyl)prop-2-en-1-amine.

Molecular Properties

Compound Name(E)-N-benzyl-N-methyl-3-(2-nitrophenyl)prop-2-en-1-amine
PubChem CID782786
Molecular FormulaC17H18N2O2
Molecular Weight282.34 g/mol
Exact Mass282.14
IUPAC Name(E)-N-benzyl-N-methyl-3-(2-nitrophenyl)prop-2-en-1-amine
SMILESCN(C/C=C/c1ccccc1[N+](=O)[O-])Cc1ccccc1
InChIInChI=1S/C17H18N2O2/c1-18(14-15-8-3-2-4-9-15)13-7-11-16-10-5-6-12-17(16)19(20)21/h2-12H,13-14H2,1H3/b11-7+
InChIKeyQORYOCYECXKNSZ-YRNVUSSQSA-N
XLogP3.74
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

N-methyl-3-(2-nitrophenyl)-N-(2-phenylethyl)prop-2-en-1-amine
CID 2845648
(Z)-N-benzyl-N-methyl-3-phenylprop-2-en-1-amine;hydrochloride
CID 54603104
1-[(E)-but-1-enyl]-2-nitrobenzene
CID 15667952
2-[[methyl-[(E)-3-(2-nitrophenyl)prop-2-enyl]amino]methyl]cyclohexan-1-ol
CID 110011442
N,N,N',N'-tetrakis[(E)-3-(2-nitrophenyl)prop-2-enyl]octane-1,8-diamine
CID 21188853
1-(3-iodoprop-1-enyl)-2-nitrobenzene
CID 71425895
N-[(4-fluorophenyl)methyl]-N-methyl-3-(2-nitrophenyl)prop-2-enamide
CID 76856856
2-[3-(2-nitrophenyl)prop-2-enyl-propylamino]ethanol
CID 2845788
(E)-N,N-dimethyl-2-(2-nitrophenyl)ethenamine;ethane;hydrazine
CID 91001187
(E)-N-[(4-methoxyphenyl)methyl]-N-methyl-3-(2-nitrophenyl)prop-2-enamide
CID 39972247
dimethyl-[2-[methyl-[(E)-3-(2-nitrophenyl)prop-2-enyl]azaniumyl]ethyl]azanium
CID 2245026
(E)-N-methyl-5-(2-nitrophenyl)-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]pent-4-enamide
CID 10275254

Frequently Asked Questions

What is the IUPAC name of (E)-N-benzyl-N-methyl-3-(2-nitrophenyl)prop-2-en-1-amine?
The IUPAC name of (E)-N-benzyl-N-methyl-3-(2-nitrophenyl)prop-2-en-1-amine (CID 782786) is (E)-N-benzyl-N-methyl-3-(2-nitrophenyl)prop-2-en-1-amine.
What is the SMILES notation for (E)-N-benzyl-N-methyl-3-(2-nitrophenyl)prop-2-en-1-amine?
The canonical SMILES for (E)-N-benzyl-N-methyl-3-(2-nitrophenyl)prop-2-en-1-amine is CN(C/C=C/c1ccccc1[N+](=O)[O-])Cc1ccccc1.
What is the InChIKey of (E)-N-benzyl-N-methyl-3-(2-nitrophenyl)prop-2-en-1-amine?
The InChIKey is QORYOCYECXKNSZ-YRNVUSSQSA-N. The full InChI is InChI=1S/C17H18N2O2/c1-18(14-15-8-3-2-4-9-15)13-7-11-16-10-5-6-12-17(16)19(20)21/h2-12H,13-14H2,1H3/b11-7+.
What are the key properties of (E)-N-benzyl-N-methyl-3-(2-nitrophenyl)prop-2-en-1-amine?
(E)-N-benzyl-N-methyl-3-(2-nitrophenyl)prop-2-en-1-amine has a molecular weight of 282.34 g/mol, XLogP of 3.74, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-benzyl-N-methyl-3-(2-nitrophenyl)prop-2-en-1-amine is sourced from PubChem (CID 782786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).