4-[methyl(3-methylbutyl)amino]-2-(propan-2-ylamino)butanenitrile

C13H27N3 — CID 63028721

IUPAC4-[methyl(3-methylbutyl)amino]-2-(propan-2-ylamino)butanenitrile
SMILESCC(C)CCN(C)CCC(C#N)NC(C)C
InChIInChI=1S/C13H27N3/c1-11(2)6-8-16(5)9-7-13(10-14)15-12(3)4/h11-13,15H,6-9H2,1-5H3
InChIKeyVCUGFAVGOKGTGJ-UHFFFAOYSA-N
MW225.38 g/mol
LogP2.24
Rot. Bonds8

About 4-[methyl(3-methylbutyl)amino]-2-(propan-2-ylamino)butanenitrile

4-[methyl(3-methylbutyl)amino]-2-(propan-2-ylamino)butanenitrile (PubChem CID 63028721) has the molecular formula C13H27N3 and a molecular weight of 225.38 g/mol. Its IUPAC name is 4-[methyl(3-methylbutyl)amino]-2-(propan-2-ylamino)butanenitrile.

Molecular Properties

Compound Name4-[methyl(3-methylbutyl)amino]-2-(propan-2-ylamino)butanenitrile
PubChem CID63028721
Molecular FormulaC13H27N3
Molecular Weight225.38 g/mol
Exact Mass225.22
IUPAC Name4-[methyl(3-methylbutyl)amino]-2-(propan-2-ylamino)butanenitrile
SMILESCC(C)CCN(C)CCC(C#N)NC(C)C
InChIInChI=1S/C13H27N3/c1-11(2)6-8-16(5)9-7-13(10-14)15-12(3)4/h11-13,15H,6-9H2,1-5H3
InChIKeyVCUGFAVGOKGTGJ-UHFFFAOYSA-N
XLogP2.24
TPSA39.06 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 ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[methyl(3-methylbutyl)amino]-2-(propan-2-ylamino)butanenitrile?
The IUPAC name of 4-[methyl(3-methylbutyl)amino]-2-(propan-2-ylamino)butanenitrile (CID 63028721) is 4-[methyl(3-methylbutyl)amino]-2-(propan-2-ylamino)butanenitrile.
What is the SMILES notation for 4-[methyl(3-methylbutyl)amino]-2-(propan-2-ylamino)butanenitrile?
The canonical SMILES for 4-[methyl(3-methylbutyl)amino]-2-(propan-2-ylamino)butanenitrile is CC(C)CCN(C)CCC(C#N)NC(C)C.
What is the InChIKey of 4-[methyl(3-methylbutyl)amino]-2-(propan-2-ylamino)butanenitrile?
The InChIKey is VCUGFAVGOKGTGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3/c1-11(2)6-8-16(5)9-7-13(10-14)15-12(3)4/h11-13,15H,6-9H2,1-5H3.
What are the key properties of 4-[methyl(3-methylbutyl)amino]-2-(propan-2-ylamino)butanenitrile?
4-[methyl(3-methylbutyl)amino]-2-(propan-2-ylamino)butanenitrile has a molecular weight of 225.38 g/mol, XLogP of 2.24, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl(3-methylbutyl)amino]-2-(propan-2-ylamino)butanenitrile is sourced from PubChem (CID 63028721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).