6-(2-nitro-1-phenylethyl)-1,2,3,4-tetrahydroquinoline

C17H18N2O2 — CID 132608679

IUPAC6-(2-nitro-1-phenylethyl)-1,2,3,4-tetrahydroquinoline
SMILESO=[N+]([O-])CC(c1ccccc1)c1ccc2c(c1)CCCN2
InChIInChI=1S/C17H18N2O2/c20-19(21)12-16(13-5-2-1-3-6-13)14-8-9-17-15(11-14)7-4-10-18-17/h1-3,5-6,8-9,11,16,18H,4,7,10,12H2
InChIKeyHXUQAFUZNAGJEJ-UHFFFAOYSA-N
MW282.34 g/mol
LogP3.45
Rot. Bonds4

About 6-(2-nitro-1-phenylethyl)-1,2,3,4-tetrahydroquinoline

6-(2-nitro-1-phenylethyl)-1,2,3,4-tetrahydroquinoline (PubChem CID 132608679) has the molecular formula C17H18N2O2 and a molecular weight of 282.34 g/mol. Its IUPAC name is 6-(2-nitro-1-phenylethyl)-1,2,3,4-tetrahydroquinoline.

Molecular Properties

Compound Name6-(2-nitro-1-phenylethyl)-1,2,3,4-tetrahydroquinoline
PubChem CID132608679
Molecular FormulaC17H18N2O2
Molecular Weight282.34 g/mol
Exact Mass282.14
IUPAC Name6-(2-nitro-1-phenylethyl)-1,2,3,4-tetrahydroquinoline
SMILESO=[N+]([O-])CC(c1ccccc1)c1ccc2c(c1)CCCN2
InChIInChI=1S/C17H18N2O2/c20-19(21)12-16(13-5-2-1-3-6-13)14-8-9-17-15(11-14)7-4-10-18-17/h1-3,5-6,8-9,11,16,18H,4,7,10,12H2
InChIKeyHXUQAFUZNAGJEJ-UHFFFAOYSA-N
XLogP3.45
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 53.45
H-Bond Donors ≤ 51
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

6-[(1S)-1-(4-methylphenyl)-2-nitroethyl]-1,2,3,4-tetrahydroquinoline
CID 134851605
6-[(1R)-2-nitro-1-(2-nitrophenyl)ethyl]-1,2,3,4-tetrahydroquinoline
CID 134851674
(2-nitro-1-phenylethyl)benzene
CID 11521460
3-(2,3-dihydro-1H-indol-5-yl)-3-phenylpropanoic acid
CID 23003978
1-nitro-3-(2-nitro-1-phenylethyl)benzene
CID 3919494
3-(N-ethylanilino)-1-(1,2,3,4-tetrahydroquinolin-6-yl)propan-1-ol
CID 82074064
N-(1,2,3,4-tetrahydroquinolin-6-ylmethyl)aniline
CID 61149619
cyclobutyl(1,2,3,4-tetrahydroquinolin-6-yl)methanamine
CID 165354745
6-(4-propan-2-ylphenyl)-1,2,3,4-tetrahydroquinoline
CID 55197505
3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(1,2,3,4-tetrahydroquinolin-6-yl)propan-1-ol
CID 82074045
N-methyl-N-phenyl-1,2,3,4-tetrahydroquinoline-6-sulfonamide
CID 22692420
(4-methylphenyl)-(1,2,3,4-tetrahydroquinolin-6-yl)methanesulfonamide
CID 175307098

Frequently Asked Questions

What is the IUPAC name of 6-(2-nitro-1-phenylethyl)-1,2,3,4-tetrahydroquinoline?
The IUPAC name of 6-(2-nitro-1-phenylethyl)-1,2,3,4-tetrahydroquinoline (CID 132608679) is 6-(2-nitro-1-phenylethyl)-1,2,3,4-tetrahydroquinoline.
What is the SMILES notation for 6-(2-nitro-1-phenylethyl)-1,2,3,4-tetrahydroquinoline?
The canonical SMILES for 6-(2-nitro-1-phenylethyl)-1,2,3,4-tetrahydroquinoline is O=[N+]([O-])CC(c1ccccc1)c1ccc2c(c1)CCCN2.
What is the InChIKey of 6-(2-nitro-1-phenylethyl)-1,2,3,4-tetrahydroquinoline?
The InChIKey is HXUQAFUZNAGJEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2/c20-19(21)12-16(13-5-2-1-3-6-13)14-8-9-17-15(11-14)7-4-10-18-17/h1-3,5-6,8-9,11,16,18H,4,7,10,12H2.
What are the key properties of 6-(2-nitro-1-phenylethyl)-1,2,3,4-tetrahydroquinoline?
6-(2-nitro-1-phenylethyl)-1,2,3,4-tetrahydroquinoline has a molecular weight of 282.34 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-nitro-1-phenylethyl)-1,2,3,4-tetrahydroquinoline is sourced from PubChem (CID 132608679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).