4-[(4-iodocyclohexyl)amino]quinoline-6-carbonitrile

C16H16IN3 — CID 118475363

IUPAC4-[(4-iodocyclohexyl)amino]quinoline-6-carbonitrile
SMILESN#Cc1ccc2nccc(NC3CCC(I)CC3)c2c1
InChIInChI=1S/C16H16IN3/c17-12-2-4-13(5-3-12)20-16-7-8-19-15-6-1-11(10-18)9-14(15)16/h1,6-9,12-13H,2-5H2,(H,19,20)
InChIKeyNEKZRVDFFPTUAE-UHFFFAOYSA-N
MW377.23 g/mol
LogP4.26
Rot. Bonds2

About 4-[(4-iodocyclohexyl)amino]quinoline-6-carbonitrile

4-[(4-iodocyclohexyl)amino]quinoline-6-carbonitrile (PubChem CID 118475363) has the molecular formula C16H16IN3 and a molecular weight of 377.23 g/mol. Its IUPAC name is 4-[(4-iodocyclohexyl)amino]quinoline-6-carbonitrile.

Molecular Properties

Compound Name4-[(4-iodocyclohexyl)amino]quinoline-6-carbonitrile
PubChem CID118475363
Molecular FormulaC16H16IN3
Molecular Weight377.23 g/mol
Exact Mass377.04
IUPAC Name4-[(4-iodocyclohexyl)amino]quinoline-6-carbonitrile
SMILESN#Cc1ccc2nccc(NC3CCC(I)CC3)c2c1
InChIInChI=1S/C16H16IN3/c17-12-2-4-13(5-3-12)20-16-7-8-19-15-6-1-11(10-18)9-14(15)16/h1,6-9,12-13H,2-5H2,(H,19,20)
InChIKeyNEKZRVDFFPTUAE-UHFFFAOYSA-N
XLogP4.26
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.23
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(propan-2-ylamino)quinoline-6-carbonitrile
CID 146403404
4-(cyclohexylamino)quinolin-6-ol;hydrate;hydrobromide
CID 22417951
6-fluoro-N-piperidin-4-ylquinolin-4-amine
CID 68720863
4-[(4-aminocyclohexyl)amino]quinazoline-6-carbonitrile
CID 121262387
3-amino-4-(cyclopropylamino)benzonitrile
CID 43517994
6-fluoro-N-[(3R)-pyrrolidin-3-yl]quinolin-4-amine
CID 68720572
1-N-(6-bromoquinolin-4-yl)-4-N,4-N-diethylcyclohexane-1,4-diamine
CID 173470241
3-(methylamino)-4-[(1-methylpyrrolidin-3-yl)amino]quinoline-6-carbonitrile
CID 142423944
N-(1-oxothian-4-yl)quinolin-4-amine
CID 113480106
azane;[4-[(7-chloroquinolin-4-yl)amino]cyclohexyl]thiourea;thiocyanic acid
CID 173238028
4-[[4-[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]cyclohexyl]amino]quinazoline-6-carbonitrile
CID 130274675
4-[[4-(3-methoxyazetidin-1-yl)cyclohexyl]amino]quinazoline-6-carbonitrile
CID 130274767

Frequently Asked Questions

What is the IUPAC name of 4-[(4-iodocyclohexyl)amino]quinoline-6-carbonitrile?
The IUPAC name of 4-[(4-iodocyclohexyl)amino]quinoline-6-carbonitrile (CID 118475363) is 4-[(4-iodocyclohexyl)amino]quinoline-6-carbonitrile.
What is the SMILES notation for 4-[(4-iodocyclohexyl)amino]quinoline-6-carbonitrile?
The canonical SMILES for 4-[(4-iodocyclohexyl)amino]quinoline-6-carbonitrile is N#Cc1ccc2nccc(NC3CCC(I)CC3)c2c1.
What is the InChIKey of 4-[(4-iodocyclohexyl)amino]quinoline-6-carbonitrile?
The InChIKey is NEKZRVDFFPTUAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16IN3/c17-12-2-4-13(5-3-12)20-16-7-8-19-15-6-1-11(10-18)9-14(15)16/h1,6-9,12-13H,2-5H2,(H,19,20).
What are the key properties of 4-[(4-iodocyclohexyl)amino]quinoline-6-carbonitrile?
4-[(4-iodocyclohexyl)amino]quinoline-6-carbonitrile has a molecular weight of 377.23 g/mol, XLogP of 4.26, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-iodocyclohexyl)amino]quinoline-6-carbonitrile is sourced from PubChem (CID 118475363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).