4-(2,2-dimethylpropylamino)-2-iodoquinoline-3-carbonitrile

C15H16IN3 — CID 140819726

IUPAC4-(2,2-dimethylpropylamino)-2-iodoquinoline-3-carbonitrile
SMILESCC(C)(C)CNc1c(C#N)c(I)nc2ccccc12
InChIInChI=1S/C15H16IN3/c1-15(2,3)9-18-13-10-6-4-5-7-12(10)19-14(16)11(13)8-17/h4-7H,9H2,1-3H3,(H,18,19)
InChIKeyVQHSSZMXPZMUTG-UHFFFAOYSA-N
MW365.22 g/mol
LogP4.17
Rot. Bonds2

About 4-(2,2-dimethylpropylamino)-2-iodoquinoline-3-carbonitrile

4-(2,2-dimethylpropylamino)-2-iodoquinoline-3-carbonitrile (PubChem CID 140819726) has the molecular formula C15H16IN3 and a molecular weight of 365.22 g/mol. Its IUPAC name is 4-(2,2-dimethylpropylamino)-2-iodoquinoline-3-carbonitrile.

Molecular Properties

Compound Name4-(2,2-dimethylpropylamino)-2-iodoquinoline-3-carbonitrile
PubChem CID140819726
Molecular FormulaC15H16IN3
Molecular Weight365.22 g/mol
Exact Mass365.04
IUPAC Name4-(2,2-dimethylpropylamino)-2-iodoquinoline-3-carbonitrile
SMILESCC(C)(C)CNc1c(C#N)c(I)nc2ccccc12
InChIInChI=1S/C15H16IN3/c1-15(2,3)9-18-13-10-6-4-5-7-12(10)19-14(16)11(13)8-17/h4-7H,9H2,1-3H3,(H,18,19)
InChIKeyVQHSSZMXPZMUTG-UHFFFAOYSA-N
XLogP4.17
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.22
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

4-(2,2-dimethylpropylamino)-2-methoxyquinoline-3-carbonitrile
CID 140819707
4-(2,2-dimethylpropylamino)-2-(1-methylpyrazol-4-yl)quinoline-3-carbonitrile
CID 140819464
2-amino-8-chloro-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile
CID 175993712
2,4-bis(2-hydroxyethylamino)quinoline-3-carbonitrile
CID 171987692
4-(benzylamino)-2-ethylsulfanylquinoline-3-carbonitrile
CID 156777240
2-chloro-4-(methylamino)quinoline-3-carbonitrile
CID 10608831
4-(2,2-dimethylpropylamino)cinnoline-3-carboxylic acid
CID 64622283
4-(2,2,3-trimethylbutylamino)cinnoline-3-carbonitrile
CID 102609039
4-[(2-ethyl-2-hydroxybutyl)amino]cinnoline-3-carbonitrile
CID 64982839
2-[[2-(4-butylphenyl)-3-cyanoquinolin-4-yl]amino]acetic acid
CID 70328156
4-(2,2-dimethylpropylamino)quinazoline-2-carboxylic acid
CID 63867718
4-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]quinoline-3-carbonitrile
CID 43668936

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethylpropylamino)-2-iodoquinoline-3-carbonitrile?
The IUPAC name of 4-(2,2-dimethylpropylamino)-2-iodoquinoline-3-carbonitrile (CID 140819726) is 4-(2,2-dimethylpropylamino)-2-iodoquinoline-3-carbonitrile.
What is the SMILES notation for 4-(2,2-dimethylpropylamino)-2-iodoquinoline-3-carbonitrile?
The canonical SMILES for 4-(2,2-dimethylpropylamino)-2-iodoquinoline-3-carbonitrile is CC(C)(C)CNc1c(C#N)c(I)nc2ccccc12.
What is the InChIKey of 4-(2,2-dimethylpropylamino)-2-iodoquinoline-3-carbonitrile?
The InChIKey is VQHSSZMXPZMUTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16IN3/c1-15(2,3)9-18-13-10-6-4-5-7-12(10)19-14(16)11(13)8-17/h4-7H,9H2,1-3H3,(H,18,19).
What are the key properties of 4-(2,2-dimethylpropylamino)-2-iodoquinoline-3-carbonitrile?
4-(2,2-dimethylpropylamino)-2-iodoquinoline-3-carbonitrile has a molecular weight of 365.22 g/mol, XLogP of 4.17, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethylpropylamino)-2-iodoquinoline-3-carbonitrile is sourced from PubChem (CID 140819726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).