3-[2-(cyclohexen-1-yl)propan-2-yl]-7-propan-2-yl-1,2,3,4-tetrahydroquinoline

C21H31N — CID 134606604

IUPAC3-[2-(cyclohexen-1-yl)propan-2-yl]-7-propan-2-yl-1,2,3,4-tetrahydroquinoline
SMILESCC(C)c1ccc2c(c1)NCC(C(C)(C)C1=CCCCC1)C2
InChIInChI=1S/C21H31N/c1-15(2)16-10-11-17-12-19(14-22-20(17)13-16)21(3,4)18-8-6-5-7-9-18/h8,10-11,13,15,19,22H,5-7,9,12,14H2,1-4H3
InChIKeyOMYKLQRSEIKFKQ-UHFFFAOYSA-N
MW297.49 g/mol
LogP5.92
Rot. Bonds3

About 3-[2-(cyclohexen-1-yl)propan-2-yl]-7-propan-2-yl-1,2,3,4-tetrahydroquinoline

3-[2-(cyclohexen-1-yl)propan-2-yl]-7-propan-2-yl-1,2,3,4-tetrahydroquinoline (PubChem CID 134606604) has the molecular formula C21H31N and a molecular weight of 297.49 g/mol. Its IUPAC name is 3-[2-(cyclohexen-1-yl)propan-2-yl]-7-propan-2-yl-1,2,3,4-tetrahydroquinoline.

Molecular Properties

Compound Name3-[2-(cyclohexen-1-yl)propan-2-yl]-7-propan-2-yl-1,2,3,4-tetrahydroquinoline
PubChem CID134606604
Molecular FormulaC21H31N
Molecular Weight297.49 g/mol
Exact Mass297.25
IUPAC Name3-[2-(cyclohexen-1-yl)propan-2-yl]-7-propan-2-yl-1,2,3,4-tetrahydroquinoline
SMILESCC(C)c1ccc2c(c1)NCC(C(C)(C)C1=CCCCC1)C2
InChIInChI=1S/C21H31N/c1-15(2)16-10-11-17-12-19(14-22-20(17)13-16)21(3,4)18-8-6-5-7-9-18/h8,10-11,13,15,19,22H,5-7,9,12,14H2,1-4H3
InChIKeyOMYKLQRSEIKFKQ-UHFFFAOYSA-N
XLogP5.92
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500297.49
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(cyclohexen-1-yl)propan-2-yl]-7-propan-2-yl-1,2,3,4-tetrahydroquinoline?
The IUPAC name of 3-[2-(cyclohexen-1-yl)propan-2-yl]-7-propan-2-yl-1,2,3,4-tetrahydroquinoline (CID 134606604) is 3-[2-(cyclohexen-1-yl)propan-2-yl]-7-propan-2-yl-1,2,3,4-tetrahydroquinoline.
What is the SMILES notation for 3-[2-(cyclohexen-1-yl)propan-2-yl]-7-propan-2-yl-1,2,3,4-tetrahydroquinoline?
The canonical SMILES for 3-[2-(cyclohexen-1-yl)propan-2-yl]-7-propan-2-yl-1,2,3,4-tetrahydroquinoline is CC(C)c1ccc2c(c1)NCC(C(C)(C)C1=CCCCC1)C2.
What is the InChIKey of 3-[2-(cyclohexen-1-yl)propan-2-yl]-7-propan-2-yl-1,2,3,4-tetrahydroquinoline?
The InChIKey is OMYKLQRSEIKFKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N/c1-15(2)16-10-11-17-12-19(14-22-20(17)13-16)21(3,4)18-8-6-5-7-9-18/h8,10-11,13,15,19,22H,5-7,9,12,14H2,1-4H3.
What are the key properties of 3-[2-(cyclohexen-1-yl)propan-2-yl]-7-propan-2-yl-1,2,3,4-tetrahydroquinoline?
3-[2-(cyclohexen-1-yl)propan-2-yl]-7-propan-2-yl-1,2,3,4-tetrahydroquinoline has a molecular weight of 297.49 g/mol, XLogP of 5.92, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(cyclohexen-1-yl)propan-2-yl]-7-propan-2-yl-1,2,3,4-tetrahydroquinoline is sourced from PubChem (CID 134606604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).