8-(chrysen-3-ylmethyl)-1,2,3,4-tetrahydroquinoline

C28H23N — CID 174468516

IUPAC8-(chrysen-3-ylmethyl)-1,2,3,4-tetrahydroquinoline
SMILESc1cc2c(c(Cc3ccc4ccc5c6ccccc6ccc5c4c3)c1)NCCC2
InChIInChI=1S/C28H23N/c1-2-9-24-20(5-1)12-15-26-25(24)14-13-21-11-10-19(18-27(21)26)17-23-7-3-6-22-8-4-16-29-28(22)23/h1-3,5-7,9-15,18,29H,4,8,16-17H2
InChIKeyDBSAZYKGNPXORK-UHFFFAOYSA-N
MW373.50 g/mol
LogP7.10
Rot. Bonds2

About 8-(chrysen-3-ylmethyl)-1,2,3,4-tetrahydroquinoline

8-(chrysen-3-ylmethyl)-1,2,3,4-tetrahydroquinoline (PubChem CID 174468516) has the molecular formula C28H23N and a molecular weight of 373.50 g/mol. Its IUPAC name is 8-(chrysen-3-ylmethyl)-1,2,3,4-tetrahydroquinoline.

Molecular Properties

Compound Name8-(chrysen-3-ylmethyl)-1,2,3,4-tetrahydroquinoline
PubChem CID174468516
Molecular FormulaC28H23N
Molecular Weight373.50 g/mol
Exact Mass373.18
IUPAC Name8-(chrysen-3-ylmethyl)-1,2,3,4-tetrahydroquinoline
SMILESc1cc2c(c(Cc3ccc4ccc5c6ccccc6ccc5c4c3)c1)NCCC2
InChIInChI=1S/C28H23N/c1-2-9-24-20(5-1)12-15-26-25(24)14-13-21-11-10-19(18-27(21)26)17-23-7-3-6-22-8-4-16-29-28(22)23/h1-3,5-7,9-15,18,29H,4,8,16-17H2
InChIKeyDBSAZYKGNPXORK-UHFFFAOYSA-N
XLogP7.10
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.50
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

8-[(3,5-difluorophenyl)methyl]-1,2,3,4-tetrahydroquinoline
CID 63968465
8-[[3-(trifluoromethyl)phenyl]methyl]-1,2,3,4-tetrahydroquinoline
CID 63970552
8-[(3-cyclopropyloxyphenyl)methyl]-1,2,3,4-tetrahydroquinoline
CID 114522671
8-[(2,4,5-trimethylphenyl)methyl]-1,2,3,4-tetrahydroquinoline
CID 64989812
8-(cyclopropylmethyl)-1,2,3,4-tetrahydroquinoline
CID 106779417
2,3,4,5-tetrahydro-1H-1-benzazepin-9-ylmethanamine
CID 84655683
6,8-dibenzyl-1,2,3,4-tetrahydroquinoline
CID 142306850
2-(phenanthren-9-ylmethyl)phenanthrene
CID 161235111
8-[(4-methylcyclohexyl)methyl]-1,2,3,4-tetrahydroquinoline
CID 64774667
N-benzyl-2-(1,2,3,4-tetrahydroquinolin-8-yl)ethanamine
CID 125424059
N-(1,2,3,4-tetrahydroquinolin-8-ylmethyl)propan-2-amine
CID 80648504
N-(1,2,3,4-tetrahydroquinolin-8-ylmethyl)benzamide
CID 81423548

Frequently Asked Questions

What is the IUPAC name of 8-(chrysen-3-ylmethyl)-1,2,3,4-tetrahydroquinoline?
The IUPAC name of 8-(chrysen-3-ylmethyl)-1,2,3,4-tetrahydroquinoline (CID 174468516) is 8-(chrysen-3-ylmethyl)-1,2,3,4-tetrahydroquinoline.
What is the SMILES notation for 8-(chrysen-3-ylmethyl)-1,2,3,4-tetrahydroquinoline?
The canonical SMILES for 8-(chrysen-3-ylmethyl)-1,2,3,4-tetrahydroquinoline is c1cc2c(c(Cc3ccc4ccc5c6ccccc6ccc5c4c3)c1)NCCC2.
What is the InChIKey of 8-(chrysen-3-ylmethyl)-1,2,3,4-tetrahydroquinoline?
The InChIKey is DBSAZYKGNPXORK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N/c1-2-9-24-20(5-1)12-15-26-25(24)14-13-21-11-10-19(18-27(21)26)17-23-7-3-6-22-8-4-16-29-28(22)23/h1-3,5-7,9-15,18,29H,4,8,16-17H2.
What are the key properties of 8-(chrysen-3-ylmethyl)-1,2,3,4-tetrahydroquinoline?
8-(chrysen-3-ylmethyl)-1,2,3,4-tetrahydroquinoline has a molecular weight of 373.50 g/mol, XLogP of 7.10, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(chrysen-3-ylmethyl)-1,2,3,4-tetrahydroquinoline is sourced from PubChem (CID 174468516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).