3,4,4a,5-tetrahydroquinoline

C9H11N — CID 91531603

IUPAC3,4,4a,5-tetrahydroquinoline
SMILESC1=CCC2CCC=NC2=C1
InChIInChI=1S/C9H11N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-2,6-8H,3-5H2
InChIKeyNAYZECJZMRNYLV-UHFFFAOYSA-N
MW133.19 g/mol
LogP2.31
Rot. Bonds

About 3,4,4a,5-tetrahydroquinoline

3,4,4a,5-tetrahydroquinoline (PubChem CID 91531603) has the molecular formula C9H11N and a molecular weight of 133.19 g/mol. Its IUPAC name is 3,4,4a,5-tetrahydroquinoline.

Molecular Properties

Compound Name3,4,4a,5-tetrahydroquinoline
PubChem CID91531603
Molecular FormulaC9H11N
Molecular Weight133.19 g/mol
Exact Mass133.09
IUPAC Name3,4,4a,5-tetrahydroquinoline
SMILESC1=CCC2CCC=NC2=C1
InChIInChI=1S/C9H11N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-2,6-8H,3-5H2
InChIKeyNAYZECJZMRNYLV-UHFFFAOYSA-N
XLogP2.31
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.19
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4a,5,6,7-Tetrahydroquinoline
CID 77755842
3,4,4a,5,8,8a-Hexahydroisoquinoline
CID 123941003
10a,10b-Dihydrobenzo[f]quinoline
CID 91482637
2,3,4,4a-Tetrahydroquinoline
CID 20394214
(4aS,8aS)-3,4,4a,8a-tetrahydroquinoline
CID 53824787
4,5,5a,9a-tetrahydro-3H-2-benzazepine
CID 53961654
3,4,4a,8a-Tetrahydroquinoline
CID 54092524
2,5,5a,9a-tetrahydro-1H-3-benzazepine
CID 54189236
4,5,5a,9a-tetrahydro-1H-2-benzazepine
CID 54443574
2,5,9,9a-tetrahydro-1H-3-benzazepine
CID 54493788
(8aS)-3,4,4a,8a-tetrahydroquinoline
CID 56628707
9bH-benzo[de]quinoline
CID 57001454

Frequently Asked Questions

What is the IUPAC name of 3,4,4a,5-tetrahydroquinoline?
The IUPAC name of 3,4,4a,5-tetrahydroquinoline (CID 91531603) is 3,4,4a,5-tetrahydroquinoline.
What is the SMILES notation for 3,4,4a,5-tetrahydroquinoline?
The canonical SMILES for 3,4,4a,5-tetrahydroquinoline is C1=CCC2CCC=NC2=C1.
What is the InChIKey of 3,4,4a,5-tetrahydroquinoline?
The InChIKey is NAYZECJZMRNYLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-2,6-8H,3-5H2.
What are the key properties of 3,4,4a,5-tetrahydroquinoline?
3,4,4a,5-tetrahydroquinoline has a molecular weight of 133.19 g/mol, XLogP of 2.31, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4a,5-tetrahydroquinoline is sourced from PubChem (CID 91531603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).