2-[(2,2-dimethylcyclohexyl)amino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile

C18H25N3 — CID 79870452

IUPAC2-[(2,2-dimethylcyclohexyl)amino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCC1(C)CCCCC1Nc1nc2c(cc1C#N)CCCC2
InChIInChI=1S/C18H25N3/c1-18(2)10-6-5-9-16(18)21-17-14(12-19)11-13-7-3-4-8-15(13)20-17/h11,16H,3-10H2,1-2H3,(H,20,21)
InChIKeyXEYWMYBLMZWILL-UHFFFAOYSA-N
MW283.42 g/mol
LogP4.21
Rot. Bonds2

About 2-[(2,2-dimethylcyclohexyl)amino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile

2-[(2,2-dimethylcyclohexyl)amino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 79870452) has the molecular formula C18H25N3 and a molecular weight of 283.42 g/mol. Its IUPAC name is 2-[(2,2-dimethylcyclohexyl)amino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-[(2,2-dimethylcyclohexyl)amino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID79870452
Molecular FormulaC18H25N3
Molecular Weight283.42 g/mol
Exact Mass283.20
IUPAC Name2-[(2,2-dimethylcyclohexyl)amino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCC1(C)CCCCC1Nc1nc2c(cc1C#N)CCCC2
InChIInChI=1S/C18H25N3/c1-18(2)10-6-5-9-16(18)21-17-14(12-19)11-13-7-3-4-8-15(13)20-17/h11,16H,3-10H2,1-2H3,(H,20,21)
InChIKeyXEYWMYBLMZWILL-UHFFFAOYSA-N
XLogP4.21
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.42
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,2-dimethylcyclohexyl)amino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of 2-[(2,2-dimethylcyclohexyl)amino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 79870452) is 2-[(2,2-dimethylcyclohexyl)amino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for 2-[(2,2-dimethylcyclohexyl)amino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for 2-[(2,2-dimethylcyclohexyl)amino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile is CC1(C)CCCCC1Nc1nc2c(cc1C#N)CCCC2.
What is the InChIKey of 2-[(2,2-dimethylcyclohexyl)amino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is XEYWMYBLMZWILL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3/c1-18(2)10-6-5-9-16(18)21-17-14(12-19)11-13-7-3-4-8-15(13)20-17/h11,16H,3-10H2,1-2H3,(H,20,21).
What are the key properties of 2-[(2,2-dimethylcyclohexyl)amino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
2-[(2,2-dimethylcyclohexyl)amino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 283.42 g/mol, XLogP of 4.21, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,2-dimethylcyclohexyl)amino]-5,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 79870452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).