1-butyl-3,4,4a,5-tetrahydro-2H-quinoline

C13H21N — CID 70628816

IUPAC1-butyl-3,4,4a,5-tetrahydro-2H-quinoline
SMILESCCCCN1CCCC2CC=CC=C21
InChIInChI=1S/C13H21N/c1-2-3-10-14-11-6-8-12-7-4-5-9-13(12)14/h4-5,9,12H,2-3,6-8,10-11H2,1H3
InChIKeyKDMXRTHXSFJMIX-UHFFFAOYSA-N
MW191.32 g/mol
LogP3.34
Rot. Bonds3

About 1-butyl-3,4,4a,5-tetrahydro-2H-quinoline

1-butyl-3,4,4a,5-tetrahydro-2H-quinoline (PubChem CID 70628816) has the molecular formula C13H21N and a molecular weight of 191.32 g/mol. Its IUPAC name is 1-butyl-3,4,4a,5-tetrahydro-2H-quinoline.

Molecular Properties

Compound Name1-butyl-3,4,4a,5-tetrahydro-2H-quinoline
PubChem CID70628816
Molecular FormulaC13H21N
Molecular Weight191.32 g/mol
Exact Mass191.17
IUPAC Name1-butyl-3,4,4a,5-tetrahydro-2H-quinoline
SMILESCCCCN1CCCC2CC=CC=C21
InChIInChI=1S/C13H21N/c1-2-3-10-14-11-6-8-12-7-4-5-9-13(12)14/h4-5,9,12H,2-3,6-8,10-11H2,1H3
InChIKeyKDMXRTHXSFJMIX-UHFFFAOYSA-N
XLogP3.34
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.32
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3,4,4a,5-tetrahydro-2H-quinoline?
The IUPAC name of 1-butyl-3,4,4a,5-tetrahydro-2H-quinoline (CID 70628816) is 1-butyl-3,4,4a,5-tetrahydro-2H-quinoline.
What is the SMILES notation for 1-butyl-3,4,4a,5-tetrahydro-2H-quinoline?
The canonical SMILES for 1-butyl-3,4,4a,5-tetrahydro-2H-quinoline is CCCCN1CCCC2CC=CC=C21.
What is the InChIKey of 1-butyl-3,4,4a,5-tetrahydro-2H-quinoline?
The InChIKey is KDMXRTHXSFJMIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N/c1-2-3-10-14-11-6-8-12-7-4-5-9-13(12)14/h4-5,9,12H,2-3,6-8,10-11H2,1H3.
What are the key properties of 1-butyl-3,4,4a,5-tetrahydro-2H-quinoline?
1-butyl-3,4,4a,5-tetrahydro-2H-quinoline has a molecular weight of 191.32 g/mol, XLogP of 3.34, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3,4,4a,5-tetrahydro-2H-quinoline is sourced from PubChem (CID 70628816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).