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

C16H33N3 — CID 79483822

IUPAC4-[2-methylpropyl(pentan-3-yl)amino]-2-(propan-2-ylamino)butanenitrile
SMILESCCC(CC)N(CCC(C#N)NC(C)C)CC(C)C
InChIInChI=1S/C16H33N3/c1-7-16(8-2)19(12-13(3)4)10-9-15(11-17)18-14(5)6/h13-16,18H,7-10,12H2,1-6H3
InChIKeyLTQLDWHYRNVPQS-UHFFFAOYSA-N
MW267.46 g/mol
LogP3.41
Rot. Bonds10

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

4-[2-methylpropyl(pentan-3-yl)amino]-2-(propan-2-ylamino)butanenitrile (PubChem CID 79483822) has the molecular formula C16H33N3 and a molecular weight of 267.46 g/mol. Its IUPAC name is 4-[2-methylpropyl(pentan-3-yl)amino]-2-(propan-2-ylamino)butanenitrile.

Molecular Properties

Compound Name4-[2-methylpropyl(pentan-3-yl)amino]-2-(propan-2-ylamino)butanenitrile
PubChem CID79483822
Molecular FormulaC16H33N3
Molecular Weight267.46 g/mol
Exact Mass267.27
IUPAC Name4-[2-methylpropyl(pentan-3-yl)amino]-2-(propan-2-ylamino)butanenitrile
SMILESCCC(CC)N(CCC(C#N)NC(C)C)CC(C)C
InChIInChI=1S/C16H33N3/c1-7-16(8-2)19(12-13(3)4)10-9-15(11-17)18-14(5)6/h13-16,18H,7-10,12H2,1-6H3
InChIKeyLTQLDWHYRNVPQS-UHFFFAOYSA-N
XLogP3.41
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.46
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-methylpropyl(pentan-3-yl)amino]-2-(propan-2-ylamino)butanenitrile?
The IUPAC name of 4-[2-methylpropyl(pentan-3-yl)amino]-2-(propan-2-ylamino)butanenitrile (CID 79483822) is 4-[2-methylpropyl(pentan-3-yl)amino]-2-(propan-2-ylamino)butanenitrile.
What is the SMILES notation for 4-[2-methylpropyl(pentan-3-yl)amino]-2-(propan-2-ylamino)butanenitrile?
The canonical SMILES for 4-[2-methylpropyl(pentan-3-yl)amino]-2-(propan-2-ylamino)butanenitrile is CCC(CC)N(CCC(C#N)NC(C)C)CC(C)C.
What is the InChIKey of 4-[2-methylpropyl(pentan-3-yl)amino]-2-(propan-2-ylamino)butanenitrile?
The InChIKey is LTQLDWHYRNVPQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33N3/c1-7-16(8-2)19(12-13(3)4)10-9-15(11-17)18-14(5)6/h13-16,18H,7-10,12H2,1-6H3.
What are the key properties of 4-[2-methylpropyl(pentan-3-yl)amino]-2-(propan-2-ylamino)butanenitrile?
4-[2-methylpropyl(pentan-3-yl)amino]-2-(propan-2-ylamino)butanenitrile has a molecular weight of 267.46 g/mol, XLogP of 3.41, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methylpropyl(pentan-3-yl)amino]-2-(propan-2-ylamino)butanenitrile is sourced from PubChem (CID 79483822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).