2-(hex-1-yn-3-ylamino)-5,6,7,8-tetrahydroquinoline-3-carbonitrile

C16H19N3 — CID 106230839

IUPAC2-(hex-1-yn-3-ylamino)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESC#CC(CCC)Nc1nc2c(cc1C#N)CCCC2
InChIInChI=1S/C16H19N3/c1-3-7-14(4-2)18-16-13(11-17)10-12-8-5-6-9-15(12)19-16/h2,10,14H,3,5-9H2,1H3,(H,18,19)
InChIKeyWOXQEKKSUYHGRY-UHFFFAOYSA-N
MW253.35 g/mol
LogP3.05
Rot. Bonds4

About 2-(hex-1-yn-3-ylamino)-5,6,7,8-tetrahydroquinoline-3-carbonitrile

2-(hex-1-yn-3-ylamino)-5,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 106230839) has the molecular formula C16H19N3 and a molecular weight of 253.35 g/mol. Its IUPAC name is 2-(hex-1-yn-3-ylamino)-5,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-(hex-1-yn-3-ylamino)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID106230839
Molecular FormulaC16H19N3
Molecular Weight253.35 g/mol
Exact Mass253.16
IUPAC Name2-(hex-1-yn-3-ylamino)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESC#CC(CCC)Nc1nc2c(cc1C#N)CCCC2
InChIInChI=1S/C16H19N3/c1-3-7-14(4-2)18-16-13(11-17)10-12-8-5-6-9-15(12)19-16/h2,10,14H,3,5-9H2,1H3,(H,18,19)
InChIKeyWOXQEKKSUYHGRY-UHFFFAOYSA-N
XLogP3.05
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-hydroxypentylamino)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
CID 115622839
2-(3-ethylpentan-3-ylamino)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 65043382
2-(2-ethylhexylamino)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 107815193
2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
CID 79250073
2-[1-(1H-1,2,4-triazol-5-yl)ethylamino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
CID 106282983
2-[[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)amino]methyl]butanoic acid
CID 65226528
2-[(1-amino-4-methylpentan-2-yl)amino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
CID 63889340
5-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)amino]hexanoic acid
CID 82845367
2-(2-aminobutylamino)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
CID 63731206
2-[(3-methyl-2-propan-2-ylbutyl)amino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
CID 102906136
2-[1-(4-methylphenyl)ethylamino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
CID 60968845
2-[[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)amino]methyl]butanoic acid
CID 65226430

Frequently Asked Questions

What is the IUPAC name of 2-(hex-1-yn-3-ylamino)-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of 2-(hex-1-yn-3-ylamino)-5,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 106230839) is 2-(hex-1-yn-3-ylamino)-5,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for 2-(hex-1-yn-3-ylamino)-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for 2-(hex-1-yn-3-ylamino)-5,6,7,8-tetrahydroquinoline-3-carbonitrile is C#CC(CCC)Nc1nc2c(cc1C#N)CCCC2.
What is the InChIKey of 2-(hex-1-yn-3-ylamino)-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is WOXQEKKSUYHGRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3/c1-3-7-14(4-2)18-16-13(11-17)10-12-8-5-6-9-15(12)19-16/h2,10,14H,3,5-9H2,1H3,(H,18,19).
What are the key properties of 2-(hex-1-yn-3-ylamino)-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
2-(hex-1-yn-3-ylamino)-5,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 253.35 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hex-1-yn-3-ylamino)-5,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 106230839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).