1-butyl-2,3,5,6,7,8-hexahydroquinolin-1-ium-4-amine

C13H23N2+ — CID 134103531

IUPAC1-butyl-2,3,5,6,7,8-hexahydroquinolin-1-ium-4-amine
SMILESCCCC[N+]1=C2CCCCC2=C(N)CC1
InChIInChI=1S/C13H22N2/c1-2-3-9-15-10-8-12(14)11-6-4-5-7-13(11)15/h14H,2-10H2,1H3/p+1
InChIKeyXXGRZWMCAIPBOH-UHFFFAOYSA-O
MW207.34 g/mol
LogP2.43
Rot. Bonds3

About 1-butyl-2,3,5,6,7,8-hexahydroquinolin-1-ium-4-amine

1-butyl-2,3,5,6,7,8-hexahydroquinolin-1-ium-4-amine (PubChem CID 134103531) has the molecular formula C13H23N2+ and a molecular weight of 207.34 g/mol. Its IUPAC name is 1-butyl-2,3,5,6,7,8-hexahydroquinolin-1-ium-4-amine.

Molecular Properties

Compound Name1-butyl-2,3,5,6,7,8-hexahydroquinolin-1-ium-4-amine
PubChem CID134103531
Molecular FormulaC13H23N2+
Molecular Weight207.34 g/mol
Exact Mass207.19
IUPAC Name1-butyl-2,3,5,6,7,8-hexahydroquinolin-1-ium-4-amine
SMILESCCCC[N+]1=C2CCCCC2=C(N)CC1
InChIInChI=1S/C13H22N2/c1-2-3-9-15-10-8-12(14)11-6-4-5-7-13(11)15/h14H,2-10H2,1H3/p+1
InChIKeyXXGRZWMCAIPBOH-UHFFFAOYSA-O
XLogP2.43
TPSA29.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.34
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-(2-aminocycloocten-1-yl)cycloocten-1-amine
CID 151733576
4-tetradecyl-2,3,5,6,7,8-hexahydro-1H-cyclopenta[b]quinolin-4-ium-9-amine
CID 5035296
(1Z)-1,2-dipentylcyclononene
CID 134981785
1,2-dihexylcyclohexene
CID 19795043
1-pentyl-2-(2-pentylcyclohexen-1-yl)oxycyclohexene
CID 21413591
(4Z)-4-benzylidene-1-butyl-5-phenyl-2,3-dihydropyrrol-1-ium
CID 135006915
1-octylcyclohexene
CID 519088
1-pentylcyclododecene
CID 150654776
cyclopentanone;heptane
CID 20975482
1-hexylcycloheptene
CID 15587826
3-pentylcyclopent-2-en-1-amine
CID 65174875
1-nonylcyclooctene
CID 151486862

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2,3,5,6,7,8-hexahydroquinolin-1-ium-4-amine?
The IUPAC name of 1-butyl-2,3,5,6,7,8-hexahydroquinolin-1-ium-4-amine (CID 134103531) is 1-butyl-2,3,5,6,7,8-hexahydroquinolin-1-ium-4-amine.
What is the SMILES notation for 1-butyl-2,3,5,6,7,8-hexahydroquinolin-1-ium-4-amine?
The canonical SMILES for 1-butyl-2,3,5,6,7,8-hexahydroquinolin-1-ium-4-amine is CCCC[N+]1=C2CCCCC2=C(N)CC1.
What is the InChIKey of 1-butyl-2,3,5,6,7,8-hexahydroquinolin-1-ium-4-amine?
The InChIKey is XXGRZWMCAIPBOH-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H22N2/c1-2-3-9-15-10-8-12(14)11-6-4-5-7-13(11)15/h14H,2-10H2,1H3/p+1.
What are the key properties of 1-butyl-2,3,5,6,7,8-hexahydroquinolin-1-ium-4-amine?
1-butyl-2,3,5,6,7,8-hexahydroquinolin-1-ium-4-amine has a molecular weight of 207.34 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2,3,5,6,7,8-hexahydroquinolin-1-ium-4-amine is sourced from PubChem (CID 134103531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).