2-(2-ethylhexylamino)-5,6,7,8-tetrahydroquinoline-3-carbonitrile

C18H27N3 — CID 107815193

IUPAC2-(2-ethylhexylamino)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCCCCC(CC)CNc1nc2c(cc1C#N)CCCC2
InChIInChI=1S/C18H27N3/c1-3-5-8-14(4-2)13-20-18-16(12-19)11-15-9-6-7-10-17(15)21-18/h11,14H,3-10,13H2,1-2H3,(H,20,21)
InChIKeyVIJHRKHHVGWXSP-UHFFFAOYSA-N
MW285.44 g/mol
LogP4.46
Rot. Bonds7

About 2-(2-ethylhexylamino)-5,6,7,8-tetrahydroquinoline-3-carbonitrile

2-(2-ethylhexylamino)-5,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 107815193) has the molecular formula C18H27N3 and a molecular weight of 285.44 g/mol. Its IUPAC name is 2-(2-ethylhexylamino)-5,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-(2-ethylhexylamino)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID107815193
Molecular FormulaC18H27N3
Molecular Weight285.44 g/mol
Exact Mass285.22
IUPAC Name2-(2-ethylhexylamino)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCCCCC(CC)CNc1nc2c(cc1C#N)CCCC2
InChIInChI=1S/C18H27N3/c1-3-5-8-14(4-2)13-20-18-16(12-19)11-15-9-6-7-10-17(15)21-18/h11,14H,3-10,13H2,1-2H3,(H,20,21)
InChIKeyVIJHRKHHVGWXSP-UHFFFAOYSA-N
XLogP4.46
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.44
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)amino]methyl]butanoic acid
CID 65226528
2-(2-hydroxypentylamino)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
CID 115622839
2-(2-aminobutylamino)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
CID 63731206
2-[[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)amino]methyl]butanoic acid
CID 65226430
2-[(3-methyl-2-propan-2-ylbutyl)amino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
CID 102906136
2-(3-butoxypropylamino)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
CID 115585370
2-(hex-1-yn-3-ylamino)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 106230839
2-[(3,3,3-trifluoro-2-hydroxypropyl)amino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 103877964
2-[[(2S)-3-(4-ethylpiperazin-1-yl)-2-methylpropyl]amino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 99827932
2-(3-hydroxypropylamino)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 54940405
2-(3-ethylpentan-3-ylamino)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 65043382
2-[2-(1,3-thiazol-2-yl)propylamino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 104577235

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethylhexylamino)-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of 2-(2-ethylhexylamino)-5,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 107815193) is 2-(2-ethylhexylamino)-5,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for 2-(2-ethylhexylamino)-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for 2-(2-ethylhexylamino)-5,6,7,8-tetrahydroquinoline-3-carbonitrile is CCCCC(CC)CNc1nc2c(cc1C#N)CCCC2.
What is the InChIKey of 2-(2-ethylhexylamino)-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is VIJHRKHHVGWXSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3/c1-3-5-8-14(4-2)13-20-18-16(12-19)11-15-9-6-7-10-17(15)21-18/h11,14H,3-10,13H2,1-2H3,(H,20,21).
What are the key properties of 2-(2-ethylhexylamino)-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
2-(2-ethylhexylamino)-5,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 285.44 g/mol, XLogP of 4.46, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethylhexylamino)-5,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 107815193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).