7-(2-methylprop-1-enyl)-1-[2-(4-nitrophenyl)ethyl]-3,4-dihydro-2H-quinoline

C21H24N2O2 — CID 163361042

IUPAC7-(2-methylprop-1-enyl)-1-[2-(4-nitrophenyl)ethyl]-3,4-dihydro-2H-quinoline
SMILESCC(C)=Cc1ccc2c(c1)N(CCc1ccc([N+](=O)[O-])cc1)CCC2
InChIInChI=1S/C21H24N2O2/c1-16(2)14-18-5-8-19-4-3-12-22(21(19)15-18)13-11-17-6-9-20(10-7-17)23(24)25/h5-10,14-15H,3-4,11-13H2,1-2H3
InChIKeyQNIALZYFRXOACI-UHFFFAOYSA-N
MW336.44 g/mol
LogP5.01
Rot. Bonds5

About 7-(2-methylprop-1-enyl)-1-[2-(4-nitrophenyl)ethyl]-3,4-dihydro-2H-quinoline

7-(2-methylprop-1-enyl)-1-[2-(4-nitrophenyl)ethyl]-3,4-dihydro-2H-quinoline (PubChem CID 163361042) has the molecular formula C21H24N2O2 and a molecular weight of 336.44 g/mol. Its IUPAC name is 7-(2-methylprop-1-enyl)-1-[2-(4-nitrophenyl)ethyl]-3,4-dihydro-2H-quinoline.

Molecular Properties

Compound Name7-(2-methylprop-1-enyl)-1-[2-(4-nitrophenyl)ethyl]-3,4-dihydro-2H-quinoline
PubChem CID163361042
Molecular FormulaC21H24N2O2
Molecular Weight336.44 g/mol
Exact Mass336.18
IUPAC Name7-(2-methylprop-1-enyl)-1-[2-(4-nitrophenyl)ethyl]-3,4-dihydro-2H-quinoline
SMILESCC(C)=Cc1ccc2c(c1)N(CCc1ccc([N+](=O)[O-])cc1)CCC2
InChIInChI=1S/C21H24N2O2/c1-16(2)14-18-5-8-19-4-3-12-22(21(19)15-18)13-11-17-6-9-20(10-7-17)23(24)25/h5-10,14-15H,3-4,11-13H2,1-2H3
InChIKeyQNIALZYFRXOACI-UHFFFAOYSA-N
XLogP5.01
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.44
LogP ≤ 55.01
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

1-[2-(4-nitrophenyl)ethyl]pyrrolidin-2-one;hydrochloride
CID 70071583
1-(2-methoxyethyl)-7-nitro-3,4-dihydro-2H-quinoline
CID 69040269
1,3-bis[2-(4-nitrophenyl)ethyl]imidazolidin-2-one
CID 171776955
1-(7-nitro-3,4-dihydro-2H-quinolin-1-yl)propan-1-one
CID 4005404
1-[2-(4-nitrophenyl)ethyl]pyrrolidine
CID 10536901
N,N-dimethyl-2-(6-nitro-2,3-dihydroindol-1-yl)ethanamine
CID 18914093
ethane;1-(7-nitro-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 143533155
4-(8-nitro-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-3-oxobutanoyl chloride
CID 87841343
5,11-bis[2-(4-nitrophenyl)ethyl]tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene
CID 101234801
1-(azetidin-1-yl)-3-(4-nitrophenyl)propan-1-one
CID 69030579
1-[(2R)-2-hydroxy-3-(6-nitro-2,3-dihydroindol-1-yl)propyl]pyrrolidin-2-one
CID 99777481
4-[(5-nitro-2,3-dihydroindol-1-yl)methyl]benzaldehyde;(E)-4-[4-[(5-nitro-2,3-dihydroindol-1-yl)methyl]phenyl]but-3-en-2-one
CID 160632715

Frequently Asked Questions

What is the IUPAC name of 7-(2-methylprop-1-enyl)-1-[2-(4-nitrophenyl)ethyl]-3,4-dihydro-2H-quinoline?
The IUPAC name of 7-(2-methylprop-1-enyl)-1-[2-(4-nitrophenyl)ethyl]-3,4-dihydro-2H-quinoline (CID 163361042) is 7-(2-methylprop-1-enyl)-1-[2-(4-nitrophenyl)ethyl]-3,4-dihydro-2H-quinoline.
What is the SMILES notation for 7-(2-methylprop-1-enyl)-1-[2-(4-nitrophenyl)ethyl]-3,4-dihydro-2H-quinoline?
The canonical SMILES for 7-(2-methylprop-1-enyl)-1-[2-(4-nitrophenyl)ethyl]-3,4-dihydro-2H-quinoline is CC(C)=Cc1ccc2c(c1)N(CCc1ccc([N+](=O)[O-])cc1)CCC2.
What is the InChIKey of 7-(2-methylprop-1-enyl)-1-[2-(4-nitrophenyl)ethyl]-3,4-dihydro-2H-quinoline?
The InChIKey is QNIALZYFRXOACI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O2/c1-16(2)14-18-5-8-19-4-3-12-22(21(19)15-18)13-11-17-6-9-20(10-7-17)23(24)25/h5-10,14-15H,3-4,11-13H2,1-2H3.
What are the key properties of 7-(2-methylprop-1-enyl)-1-[2-(4-nitrophenyl)ethyl]-3,4-dihydro-2H-quinoline?
7-(2-methylprop-1-enyl)-1-[2-(4-nitrophenyl)ethyl]-3,4-dihydro-2H-quinoline has a molecular weight of 336.44 g/mol, XLogP of 5.01, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-methylprop-1-enyl)-1-[2-(4-nitrophenyl)ethyl]-3,4-dihydro-2H-quinoline is sourced from PubChem (CID 163361042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).