3-[2-cyanoethyl-(4,6-diamino-3-methylhexyl)amino]propanenitrile

C13H25N5 — CID 101282891

IUPAC3-[2-cyanoethyl-(4,6-diamino-3-methylhexyl)amino]propanenitrile
SMILESCC(CCN(CCC#N)CCC#N)C(N)CCN
InChIInChI=1S/C13H25N5/c1-12(13(17)4-8-16)5-11-18(9-2-6-14)10-3-7-15/h12-13H,2-5,8-11,16-17H2,1H3
InChIKeyIGNIFQZVPDGVQE-UHFFFAOYSA-N
MW251.38 g/mol
LogP0.82
Rot. Bonds10

About 3-[2-cyanoethyl-(4,6-diamino-3-methylhexyl)amino]propanenitrile

3-[2-cyanoethyl-(4,6-diamino-3-methylhexyl)amino]propanenitrile (PubChem CID 101282891) has the molecular formula C13H25N5 and a molecular weight of 251.38 g/mol. Its IUPAC name is 3-[2-cyanoethyl-(4,6-diamino-3-methylhexyl)amino]propanenitrile.

Molecular Properties

Compound Name3-[2-cyanoethyl-(4,6-diamino-3-methylhexyl)amino]propanenitrile
PubChem CID101282891
Molecular FormulaC13H25N5
Molecular Weight251.38 g/mol
Exact Mass251.21
IUPAC Name3-[2-cyanoethyl-(4,6-diamino-3-methylhexyl)amino]propanenitrile
SMILESCC(CCN(CCC#N)CCC#N)C(N)CCN
InChIInChI=1S/C13H25N5/c1-12(13(17)4-8-16)5-11-18(9-2-6-14)10-3-7-15/h12-13H,2-5,8-11,16-17H2,1H3
InChIKeyIGNIFQZVPDGVQE-UHFFFAOYSA-N
XLogP0.82
TPSA102.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.38
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-cyanoethyl-(4,6-diamino-3-methylhexyl)amino]propanenitrile?
The IUPAC name of 3-[2-cyanoethyl-(4,6-diamino-3-methylhexyl)amino]propanenitrile (CID 101282891) is 3-[2-cyanoethyl-(4,6-diamino-3-methylhexyl)amino]propanenitrile.
What is the SMILES notation for 3-[2-cyanoethyl-(4,6-diamino-3-methylhexyl)amino]propanenitrile?
The canonical SMILES for 3-[2-cyanoethyl-(4,6-diamino-3-methylhexyl)amino]propanenitrile is CC(CCN(CCC#N)CCC#N)C(N)CCN.
What is the InChIKey of 3-[2-cyanoethyl-(4,6-diamino-3-methylhexyl)amino]propanenitrile?
The InChIKey is IGNIFQZVPDGVQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N5/c1-12(13(17)4-8-16)5-11-18(9-2-6-14)10-3-7-15/h12-13H,2-5,8-11,16-17H2,1H3.
What are the key properties of 3-[2-cyanoethyl-(4,6-diamino-3-methylhexyl)amino]propanenitrile?
3-[2-cyanoethyl-(4,6-diamino-3-methylhexyl)amino]propanenitrile has a molecular weight of 251.38 g/mol, XLogP of 0.82, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-cyanoethyl-(4,6-diamino-3-methylhexyl)amino]propanenitrile is sourced from PubChem (CID 101282891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).