3-[2-cyanoethyl-(3,6-diamino-5-methylhexyl)amino]propanenitrile

C13H25N5 — CID 101282889

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

About 3-[2-cyanoethyl-(3,6-diamino-5-methylhexyl)amino]propanenitrile

3-[2-cyanoethyl-(3,6-diamino-5-methylhexyl)amino]propanenitrile (PubChem CID 101282889) has the molecular formula C13H25N5 and a molecular weight of 251.38 g/mol. Its IUPAC name is 3-[2-cyanoethyl-(3,6-diamino-5-methylhexyl)amino]propanenitrile.

Molecular Properties

Compound Name3-[2-cyanoethyl-(3,6-diamino-5-methylhexyl)amino]propanenitrile
PubChem CID101282889
Molecular FormulaC13H25N5
Molecular Weight251.38 g/mol
Exact Mass251.21
IUPAC Name3-[2-cyanoethyl-(3,6-diamino-5-methylhexyl)amino]propanenitrile
SMILESCC(CN)CC(N)CCN(CCC#N)CCC#N
InChIInChI=1S/C13H25N5/c1-12(11-16)10-13(17)4-9-18(7-2-5-14)8-3-6-15/h12-13H,2-4,7-11,16-17H2,1H3
InChIKeyKQAOTCVHNAWKGG-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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Related Compounds

3-[(3,6-diamino-5-methylhexyl)amino]propanenitrile
CID 101282877
3-[2-cyanoethyl-(4,6-diamino-3-methylhexyl)amino]propanenitrile
CID 101282891
5-amino-N-(2-cyanoethyl)-N,4-dimethylpentanamide
CID 82017217
(4S)-2-methylpentane-1,4-diamine
CID 170201725
4-amino-N,N-bis(2-cyanoethyl)-3-methylbutanamide
CID 81087572
4-amino-N-(2-cyanoethyl)-3-methyl-N-propan-2-ylbutanamide
CID 81071767
N'-[2-(dimethylamino)ethyl]-2-methyl-N'-propylbutane-1,4-diamine
CID 81080602
4-methylheptanedinitrile
CID 12673956
3-[2-cyanoethyl(propan-2-yl)amino]propanenitrile
CID 15076035
2,4-dimethylhexane-1,6-diamine;ethane
CID 142019554
5-[2-cyanoethyl(2-methylpropyl)amino]pentanenitrile
CID 55028946
3-[(3-amino-2-methylpropyl)amino]propanenitrile
CID 130604402

Frequently Asked Questions

What is the IUPAC name of 3-[2-cyanoethyl-(3,6-diamino-5-methylhexyl)amino]propanenitrile?
The IUPAC name of 3-[2-cyanoethyl-(3,6-diamino-5-methylhexyl)amino]propanenitrile (CID 101282889) is 3-[2-cyanoethyl-(3,6-diamino-5-methylhexyl)amino]propanenitrile.
What is the SMILES notation for 3-[2-cyanoethyl-(3,6-diamino-5-methylhexyl)amino]propanenitrile?
The canonical SMILES for 3-[2-cyanoethyl-(3,6-diamino-5-methylhexyl)amino]propanenitrile is CC(CN)CC(N)CCN(CCC#N)CCC#N.
What is the InChIKey of 3-[2-cyanoethyl-(3,6-diamino-5-methylhexyl)amino]propanenitrile?
The InChIKey is KQAOTCVHNAWKGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N5/c1-12(11-16)10-13(17)4-9-18(7-2-5-14)8-3-6-15/h12-13H,2-4,7-11,16-17H2,1H3.
What are the key properties of 3-[2-cyanoethyl-(3,6-diamino-5-methylhexyl)amino]propanenitrile?
3-[2-cyanoethyl-(3,6-diamino-5-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-(3,6-diamino-5-methylhexyl)amino]propanenitrile is sourced from PubChem (CID 101282889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).