4-(heptan-2-ylamino)cinnoline-3-carbonitrile

C16H20N4 — CID 64897480

IUPAC4-(heptan-2-ylamino)cinnoline-3-carbonitrile
SMILESCCCCCC(C)Nc1c(C#N)nnc2ccccc12
InChIInChI=1S/C16H20N4/c1-3-4-5-8-12(2)18-16-13-9-6-7-10-14(13)19-20-15(16)11-17/h6-7,9-10,12H,3-5,8H2,1-2H3,(H,18,19)
InChIKeyYAQHFHQQRXHMST-UHFFFAOYSA-N
MW268.36 g/mol
LogP3.88
Rot. Bonds6

About 4-(heptan-2-ylamino)cinnoline-3-carbonitrile

4-(heptan-2-ylamino)cinnoline-3-carbonitrile (PubChem CID 64897480) has the molecular formula C16H20N4 and a molecular weight of 268.36 g/mol. Its IUPAC name is 4-(heptan-2-ylamino)cinnoline-3-carbonitrile.

Molecular Properties

Compound Name4-(heptan-2-ylamino)cinnoline-3-carbonitrile
PubChem CID64897480
Molecular FormulaC16H20N4
Molecular Weight268.36 g/mol
Exact Mass268.17
IUPAC Name4-(heptan-2-ylamino)cinnoline-3-carbonitrile
SMILESCCCCCC(C)Nc1c(C#N)nnc2ccccc12
InChIInChI=1S/C16H20N4/c1-3-4-5-8-12(2)18-16-13-9-6-7-10-14(13)19-20-15(16)11-17/h6-7,9-10,12H,3-5,8H2,1-2H3,(H,18,19)
InChIKeyYAQHFHQQRXHMST-UHFFFAOYSA-N
XLogP3.88
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(5-methylhexan-2-ylamino)cinnoline-3-carbonitrile
CID 64897700
4-(pent-4-en-2-ylamino)cinnoline-3-carbonitrile
CID 113466643
4-(5-methylhexylamino)cinnoline-3-carbonitrile
CID 79002738
4-(1-aminopentan-2-ylamino)cinnoline-3-carbonitrile
CID 65192784
4-(2,2,3-trimethylbutylamino)cinnoline-3-carbonitrile
CID 102609039
N-heptan-2-ylcinnolin-4-amine
CID 63587119
4-[(2,2,3,3-tetramethylcyclopropyl)methylamino]cinnoline-3-carbonitrile
CID 79359952
2-(hexan-2-ylamino)quinoline-4-carbonitrile
CID 63886594
4-[(1-propylcyclopropyl)methylamino]cinnoline-3-carbonitrile
CID 103761703
2-(heptan-2-ylamino)benzonitrile
CID 43100327
N-heptan-2-ylquinazolin-4-amine
CID 54950682
N-hexan-2-ylcinnolin-4-amine
CID 63586030

Frequently Asked Questions

What is the IUPAC name of 4-(heptan-2-ylamino)cinnoline-3-carbonitrile?
The IUPAC name of 4-(heptan-2-ylamino)cinnoline-3-carbonitrile (CID 64897480) is 4-(heptan-2-ylamino)cinnoline-3-carbonitrile.
What is the SMILES notation for 4-(heptan-2-ylamino)cinnoline-3-carbonitrile?
The canonical SMILES for 4-(heptan-2-ylamino)cinnoline-3-carbonitrile is CCCCCC(C)Nc1c(C#N)nnc2ccccc12.
What is the InChIKey of 4-(heptan-2-ylamino)cinnoline-3-carbonitrile?
The InChIKey is YAQHFHQQRXHMST-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4/c1-3-4-5-8-12(2)18-16-13-9-6-7-10-14(13)19-20-15(16)11-17/h6-7,9-10,12H,3-5,8H2,1-2H3,(H,18,19).
What are the key properties of 4-(heptan-2-ylamino)cinnoline-3-carbonitrile?
4-(heptan-2-ylamino)cinnoline-3-carbonitrile has a molecular weight of 268.36 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(heptan-2-ylamino)cinnoline-3-carbonitrile is sourced from PubChem (CID 64897480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).