1-(1,5,6,7,8,8a-hexahydroquinolin-8-yl)butane-1,4-diamine

C13H23N3 — CID 68952487

IUPAC1-(1,5,6,7,8,8a-hexahydroquinolin-8-yl)butane-1,4-diamine
SMILESNCCCC(N)C1CCCC2=CC=CNC21
InChIInChI=1S/C13H23N3/c14-8-2-7-12(15)11-6-1-4-10-5-3-9-16-13(10)11/h3,5,9,11-13,16H,1-2,4,6-8,14-15H2
InChIKeySNDVLFIUSIZFEJ-UHFFFAOYSA-N
MW221.35 g/mol
LogP1.26
Rot. Bonds4

About 1-(1,5,6,7,8,8a-hexahydroquinolin-8-yl)butane-1,4-diamine

1-(1,5,6,7,8,8a-hexahydroquinolin-8-yl)butane-1,4-diamine (PubChem CID 68952487) has the molecular formula C13H23N3 and a molecular weight of 221.35 g/mol. Its IUPAC name is 1-(1,5,6,7,8,8a-hexahydroquinolin-8-yl)butane-1,4-diamine.

Molecular Properties

Compound Name1-(1,5,6,7,8,8a-hexahydroquinolin-8-yl)butane-1,4-diamine
PubChem CID68952487
Molecular FormulaC13H23N3
Molecular Weight221.35 g/mol
Exact Mass221.19
IUPAC Name1-(1,5,6,7,8,8a-hexahydroquinolin-8-yl)butane-1,4-diamine
SMILESNCCCC(N)C1CCCC2=CC=CNC21
InChIInChI=1S/C13H23N3/c14-8-2-7-12(15)11-6-1-4-10-5-3-9-16-13(10)11/h3,5,9,11-13,16H,1-2,4,6-8,14-15H2
InChIKeySNDVLFIUSIZFEJ-UHFFFAOYSA-N
XLogP1.26
TPSA64.07 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.35
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1,5,6,7,8,8a-hexahydroquinolin-8-yl)butane-1,4-diamine?
The IUPAC name of 1-(1,5,6,7,8,8a-hexahydroquinolin-8-yl)butane-1,4-diamine (CID 68952487) is 1-(1,5,6,7,8,8a-hexahydroquinolin-8-yl)butane-1,4-diamine.
What is the SMILES notation for 1-(1,5,6,7,8,8a-hexahydroquinolin-8-yl)butane-1,4-diamine?
The canonical SMILES for 1-(1,5,6,7,8,8a-hexahydroquinolin-8-yl)butane-1,4-diamine is NCCCC(N)C1CCCC2=CC=CNC21.
What is the InChIKey of 1-(1,5,6,7,8,8a-hexahydroquinolin-8-yl)butane-1,4-diamine?
The InChIKey is SNDVLFIUSIZFEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3/c14-8-2-7-12(15)11-6-1-4-10-5-3-9-16-13(10)11/h3,5,9,11-13,16H,1-2,4,6-8,14-15H2.
What are the key properties of 1-(1,5,6,7,8,8a-hexahydroquinolin-8-yl)butane-1,4-diamine?
1-(1,5,6,7,8,8a-hexahydroquinolin-8-yl)butane-1,4-diamine has a molecular weight of 221.35 g/mol, XLogP of 1.26, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,5,6,7,8,8a-hexahydroquinolin-8-yl)butane-1,4-diamine is sourced from PubChem (CID 68952487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).