4-(8a-methyl-2,3,4,8-tetrahydro-1H-quinolin-7-yl)butan-1-ol;ethane;methane;molecular hydrogen

C17H35NO — CID 176954513

IUPAC4-(8a-methyl-2,3,4,8-tetrahydro-1H-quinolin-7-yl)butan-1-ol;ethane;methane;molecular hydrogen
SMILESC.CC.CC12CC(CCCCO)=CC=C1CCCN2.[H][H]
InChIInChI=1S/C14H23NO.C2H6.CH4.H2/c1-14-11-12(5-2-3-10-16)7-8-13(14)6-4-9-15-14;1-2;;/h7-8,15-16H,2-6,9-11H2,1H3;1-2H3;1H4;1H
InChIKeyLDIWYPLYSZVCCD-UHFFFAOYSA-N
MW269.47 g/mol
LogP4.46
Rot. Bonds4

About 4-(8a-methyl-2,3,4,8-tetrahydro-1H-quinolin-7-yl)butan-1-ol;ethane;methane;molecular hydrogen

4-(8a-methyl-2,3,4,8-tetrahydro-1H-quinolin-7-yl)butan-1-ol;ethane;methane;molecular hydrogen (PubChem CID 176954513) has the molecular formula C17H35NO and a molecular weight of 269.47 g/mol. Its IUPAC name is 4-(8a-methyl-2,3,4,8-tetrahydro-1H-quinolin-7-yl)butan-1-ol;ethane;methane;molecular hydrogen.

Molecular Properties

Compound Name4-(8a-methyl-2,3,4,8-tetrahydro-1H-quinolin-7-yl)butan-1-ol;ethane;methane;molecular hydrogen
PubChem CID176954513
Molecular FormulaC17H35NO
Molecular Weight269.47 g/mol
Exact Mass269.27
IUPAC Name4-(8a-methyl-2,3,4,8-tetrahydro-1H-quinolin-7-yl)butan-1-ol;ethane;methane;molecular hydrogen
SMILESC.CC.CC12CC(CCCCO)=CC=C1CCCN2.[H][H]
InChIInChI=1S/C14H23NO.C2H6.CH4.H2/c1-14-11-12(5-2-3-10-16)7-8-13(14)6-4-9-15-14;1-2;;/h7-8,15-16H,2-6,9-11H2,1H3;1-2H3;1H4;1H
InChIKeyLDIWYPLYSZVCCD-UHFFFAOYSA-N
XLogP4.46
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.47
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(8a-methyl-2,3,4,8-tetrahydro-1H-quinolin-7-yl)butan-1-ol;ethane;methane;molecular hydrogen?
The IUPAC name of 4-(8a-methyl-2,3,4,8-tetrahydro-1H-quinolin-7-yl)butan-1-ol;ethane;methane;molecular hydrogen (CID 176954513) is 4-(8a-methyl-2,3,4,8-tetrahydro-1H-quinolin-7-yl)butan-1-ol;ethane;methane;molecular hydrogen.
What is the SMILES notation for 4-(8a-methyl-2,3,4,8-tetrahydro-1H-quinolin-7-yl)butan-1-ol;ethane;methane;molecular hydrogen?
The canonical SMILES for 4-(8a-methyl-2,3,4,8-tetrahydro-1H-quinolin-7-yl)butan-1-ol;ethane;methane;molecular hydrogen is C.CC.CC12CC(CCCCO)=CC=C1CCCN2.[H][H].
What is the InChIKey of 4-(8a-methyl-2,3,4,8-tetrahydro-1H-quinolin-7-yl)butan-1-ol;ethane;methane;molecular hydrogen?
The InChIKey is LDIWYPLYSZVCCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO.C2H6.CH4.H2/c1-14-11-12(5-2-3-10-16)7-8-13(14)6-4-9-15-14;1-2;;/h7-8,15-16H,2-6,9-11H2,1H3;1-2H3;1H4;1H.
What are the key properties of 4-(8a-methyl-2,3,4,8-tetrahydro-1H-quinolin-7-yl)butan-1-ol;ethane;methane;molecular hydrogen?
4-(8a-methyl-2,3,4,8-tetrahydro-1H-quinolin-7-yl)butan-1-ol;ethane;methane;molecular hydrogen has a molecular weight of 269.47 g/mol, XLogP of 4.46, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(8a-methyl-2,3,4,8-tetrahydro-1H-quinolin-7-yl)butan-1-ol;ethane;methane;molecular hydrogen is sourced from PubChem (CID 176954513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).