4-(5-methylhexan-2-ylamino)cinnoline-3-carbonitrile

C16H20N4 — CID 64897700

IUPAC4-(5-methylhexan-2-ylamino)cinnoline-3-carbonitrile
SMILESCC(C)CCC(C)Nc1c(C#N)nnc2ccccc12
InChIInChI=1S/C16H20N4/c1-11(2)8-9-12(3)18-16-13-6-4-5-7-14(13)19-20-15(16)10-17/h4-7,11-12H,8-9H2,1-3H3,(H,18,19)
InChIKeyADUNXRPLESUWOS-UHFFFAOYSA-N
MW268.36 g/mol
LogP3.74
Rot. Bonds5

About 4-(5-methylhexan-2-ylamino)cinnoline-3-carbonitrile

4-(5-methylhexan-2-ylamino)cinnoline-3-carbonitrile (PubChem CID 64897700) has the molecular formula C16H20N4 and a molecular weight of 268.36 g/mol. Its IUPAC name is 4-(5-methylhexan-2-ylamino)cinnoline-3-carbonitrile.

Molecular Properties

Compound Name4-(5-methylhexan-2-ylamino)cinnoline-3-carbonitrile
PubChem CID64897700
Molecular FormulaC16H20N4
Molecular Weight268.36 g/mol
Exact Mass268.17
IUPAC Name4-(5-methylhexan-2-ylamino)cinnoline-3-carbonitrile
SMILESCC(C)CCC(C)Nc1c(C#N)nnc2ccccc12
InChIInChI=1S/C16H20N4/c1-11(2)8-9-12(3)18-16-13-6-4-5-7-14(13)19-20-15(16)10-17/h4-7,11-12H,8-9H2,1-3H3,(H,18,19)
InChIKeyADUNXRPLESUWOS-UHFFFAOYSA-N
XLogP3.74
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-(5-methylhexan-2-ylamino)cinnoline-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(5-methylhexan-2-ylamino)cinnoline-3-carbonitrile?
The IUPAC name of 4-(5-methylhexan-2-ylamino)cinnoline-3-carbonitrile (CID 64897700) is 4-(5-methylhexan-2-ylamino)cinnoline-3-carbonitrile.
What is the SMILES notation for 4-(5-methylhexan-2-ylamino)cinnoline-3-carbonitrile?
The canonical SMILES for 4-(5-methylhexan-2-ylamino)cinnoline-3-carbonitrile is CC(C)CCC(C)Nc1c(C#N)nnc2ccccc12.
What is the InChIKey of 4-(5-methylhexan-2-ylamino)cinnoline-3-carbonitrile?
The InChIKey is ADUNXRPLESUWOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4/c1-11(2)8-9-12(3)18-16-13-6-4-5-7-14(13)19-20-15(16)10-17/h4-7,11-12H,8-9H2,1-3H3,(H,18,19).
What are the key properties of 4-(5-methylhexan-2-ylamino)cinnoline-3-carbonitrile?
4-(5-methylhexan-2-ylamino)cinnoline-3-carbonitrile has a molecular weight of 268.36 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methylhexan-2-ylamino)cinnoline-3-carbonitrile is sourced from PubChem (CID 64897700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).