2-amino-4-[2-methylpropyl(pentan-3-yl)amino]butanenitrile

C13H27N3 — CID 79483167

IUPAC2-amino-4-[2-methylpropyl(pentan-3-yl)amino]butanenitrile
SMILESCCC(CC)N(CCC(N)C#N)CC(C)C
InChIInChI=1S/C13H27N3/c1-5-13(6-2)16(10-11(3)4)8-7-12(15)9-14/h11-13H,5-8,10,15H2,1-4H3
InChIKeyTYIQUKPHQNDRDE-UHFFFAOYSA-N
MW225.38 g/mol
LogP2.37
Rot. Bonds8

About 2-amino-4-[2-methylpropyl(pentan-3-yl)amino]butanenitrile

2-amino-4-[2-methylpropyl(pentan-3-yl)amino]butanenitrile (PubChem CID 79483167) has the molecular formula C13H27N3 and a molecular weight of 225.38 g/mol. Its IUPAC name is 2-amino-4-[2-methylpropyl(pentan-3-yl)amino]butanenitrile.

Molecular Properties

Compound Name2-amino-4-[2-methylpropyl(pentan-3-yl)amino]butanenitrile
PubChem CID79483167
Molecular FormulaC13H27N3
Molecular Weight225.38 g/mol
Exact Mass225.22
IUPAC Name2-amino-4-[2-methylpropyl(pentan-3-yl)amino]butanenitrile
SMILESCCC(CC)N(CCC(N)C#N)CC(C)C
InChIInChI=1S/C13H27N3/c1-5-13(6-2)16(10-11(3)4)8-7-12(15)9-14/h11-13H,5-8,10,15H2,1-4H3
InChIKeyTYIQUKPHQNDRDE-UHFFFAOYSA-N
XLogP2.37
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.38
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[2-methylpropyl(pentan-3-yl)amino]butanenitrile?
The IUPAC name of 2-amino-4-[2-methylpropyl(pentan-3-yl)amino]butanenitrile (CID 79483167) is 2-amino-4-[2-methylpropyl(pentan-3-yl)amino]butanenitrile.
What is the SMILES notation for 2-amino-4-[2-methylpropyl(pentan-3-yl)amino]butanenitrile?
The canonical SMILES for 2-amino-4-[2-methylpropyl(pentan-3-yl)amino]butanenitrile is CCC(CC)N(CCC(N)C#N)CC(C)C.
What is the InChIKey of 2-amino-4-[2-methylpropyl(pentan-3-yl)amino]butanenitrile?
The InChIKey is TYIQUKPHQNDRDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3/c1-5-13(6-2)16(10-11(3)4)8-7-12(15)9-14/h11-13H,5-8,10,15H2,1-4H3.
What are the key properties of 2-amino-4-[2-methylpropyl(pentan-3-yl)amino]butanenitrile?
2-amino-4-[2-methylpropyl(pentan-3-yl)amino]butanenitrile has a molecular weight of 225.38 g/mol, XLogP of 2.37, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[2-methylpropyl(pentan-3-yl)amino]butanenitrile is sourced from PubChem (CID 79483167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).