4-[1-(1,4-diazepan-1-yl)ethyl]quinoline

C16H21N3 — CID 3750688

IUPAC4-[1-(1,4-diazepan-1-yl)ethyl]quinoline
SMILESCC(c1ccnc2ccccc12)N1CCCNCC1
InChIInChI=1S/C16H21N3/c1-13(19-11-4-8-17-10-12-19)14-7-9-18-16-6-3-2-5-15(14)16/h2-3,5-7,9,13,17H,4,8,10-12H2,1H3
InChIKeyATRWGCQMOLWDLK-UHFFFAOYSA-N
MW255.37 g/mol
LogP2.59
Rot. Bonds2

About 4-[1-(1,4-diazepan-1-yl)ethyl]quinoline

4-[1-(1,4-diazepan-1-yl)ethyl]quinoline (PubChem CID 3750688) has the molecular formula C16H21N3 and a molecular weight of 255.37 g/mol. Its IUPAC name is 4-[1-(1,4-diazepan-1-yl)ethyl]quinoline.

Molecular Properties

Compound Name4-[1-(1,4-diazepan-1-yl)ethyl]quinoline
PubChem CID3750688
Molecular FormulaC16H21N3
Molecular Weight255.37 g/mol
Exact Mass255.17
IUPAC Name4-[1-(1,4-diazepan-1-yl)ethyl]quinoline
SMILESCC(c1ccnc2ccccc12)N1CCCNCC1
InChIInChI=1S/C16H21N3/c1-13(19-11-4-8-17-10-12-19)14-7-9-18-16-6-3-2-5-15(14)16/h2-3,5-7,9,13,17H,4,8,10-12H2,1H3
InChIKeyATRWGCQMOLWDLK-UHFFFAOYSA-N
XLogP2.59
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.37
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(1-piperazin-1-ylethyl)quinoline
CID 3377936
4-[1,4-diazepan-1-yl-(3-methylphenyl)methyl]quinoline
CID 5130113
4-[1,4-diazepan-1-yl-(2,3-dimethoxyphenyl)methyl]quinoline
CID 3750378
4-[(1R)-2-methyl-1-piperazin-1-ylbutyl]quinoline
CID 171304964
4-[phenyl(piperazin-1-yl)methyl]quinoline
CID 3561540
4-(1-piperazin-1-ylpropan-2-yl)quinoline
CID 116985454
4-[(1S)-1-piperazin-1-ylprop-2-enyl]quinoline
CID 171284620
1-(1-pyridin-2-ylethyl)-1,4-diazepane
CID 3815580
4-[1,4-diazepan-1-yl-[3-(trifluoromethyl)phenyl]methyl]quinoline
CID 3695417
4-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]quinoline
CID 171297275
1-[1-(2-fluorophenyl)ethyl]-1,4-diazepane
CID 3818846
1-[1-(2-methoxyphenyl)ethyl]-1,4-diazepane
CID 3722689

Frequently Asked Questions

What is the IUPAC name of 4-[1-(1,4-diazepan-1-yl)ethyl]quinoline?
The IUPAC name of 4-[1-(1,4-diazepan-1-yl)ethyl]quinoline (CID 3750688) is 4-[1-(1,4-diazepan-1-yl)ethyl]quinoline.
What is the SMILES notation for 4-[1-(1,4-diazepan-1-yl)ethyl]quinoline?
The canonical SMILES for 4-[1-(1,4-diazepan-1-yl)ethyl]quinoline is CC(c1ccnc2ccccc12)N1CCCNCC1.
What is the InChIKey of 4-[1-(1,4-diazepan-1-yl)ethyl]quinoline?
The InChIKey is ATRWGCQMOLWDLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3/c1-13(19-11-4-8-17-10-12-19)14-7-9-18-16-6-3-2-5-15(14)16/h2-3,5-7,9,13,17H,4,8,10-12H2,1H3.
What are the key properties of 4-[1-(1,4-diazepan-1-yl)ethyl]quinoline?
4-[1-(1,4-diazepan-1-yl)ethyl]quinoline has a molecular weight of 255.37 g/mol, XLogP of 2.59, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(1,4-diazepan-1-yl)ethyl]quinoline is sourced from PubChem (CID 3750688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).