3-[3-methylbut-3-enyl(propan-2-yl)amino]propanenitrile

C11H20N2 — CID 114449032

IUPAC3-[3-methylbut-3-enyl(propan-2-yl)amino]propanenitrile
SMILESC=C(C)CCN(CCC#N)C(C)C
InChIInChI=1S/C11H20N2/c1-10(2)6-9-13(11(3)4)8-5-7-12/h11H,1,5-6,8-9H2,2-4H3
InChIKeyULTNDZCABYNKAJ-UHFFFAOYSA-N
MW180.29 g/mol
LogP2.58
Rot. Bonds6

About 3-[3-methylbut-3-enyl(propan-2-yl)amino]propanenitrile

3-[3-methylbut-3-enyl(propan-2-yl)amino]propanenitrile (PubChem CID 114449032) has the molecular formula C11H20N2 and a molecular weight of 180.29 g/mol. Its IUPAC name is 3-[3-methylbut-3-enyl(propan-2-yl)amino]propanenitrile.

Molecular Properties

Compound Name3-[3-methylbut-3-enyl(propan-2-yl)amino]propanenitrile
PubChem CID114449032
Molecular FormulaC11H20N2
Molecular Weight180.29 g/mol
Exact Mass180.16
IUPAC Name3-[3-methylbut-3-enyl(propan-2-yl)amino]propanenitrile
SMILESC=C(C)CCN(CCC#N)C(C)C
InChIInChI=1S/C11H20N2/c1-10(2)6-9-13(11(3)4)8-5-7-12/h11H,1,5-6,8-9H2,2-4H3
InChIKeyULTNDZCABYNKAJ-UHFFFAOYSA-N
XLogP2.58
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-[2-cyanoethyl(propan-2-yl)amino]propanenitrile
CID 15076035
3-[3-oxobutyl(propan-2-yl)amino]propanenitrile
CID 62036972
3-[2-oxopropyl(propan-2-yl)amino]propanenitrile
CID 62036211
3-[ethyl(3-methylbut-3-enyl)amino]propanenitrile
CID 114449033
6-[2-cyanoethyl(propan-2-yl)amino]-2,2-dimethylhexanenitrile
CID 106709737
3-[propan-2-yl(2-propan-2-ylsulfonylethyl)amino]propanenitrile
CID 103734410
3-[6-chlorohexyl(propan-2-yl)amino]propanenitrile
CID 62229326
3-[[1-(bromomethyl)cyclopropyl]methyl-propan-2-ylamino]propanenitrile
CID 65013729
5-[pentyl(propan-2-yl)amino]pentanenitrile
CID 55208074
3-[[2-(2-cyanoethylamino)-2-oxoethyl]-propan-2-ylamino]propanoic acid
CID 54925711
3-[[2-oxo-2-(4-propan-2-ylphenyl)ethyl]-propan-2-ylamino]propanenitrile
CID 62035638
4-[[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl]-propan-2-ylamino]butanoic acid
CID 54925440

Frequently Asked Questions

What is the IUPAC name of 3-[3-methylbut-3-enyl(propan-2-yl)amino]propanenitrile?
The IUPAC name of 3-[3-methylbut-3-enyl(propan-2-yl)amino]propanenitrile (CID 114449032) is 3-[3-methylbut-3-enyl(propan-2-yl)amino]propanenitrile.
What is the SMILES notation for 3-[3-methylbut-3-enyl(propan-2-yl)amino]propanenitrile?
The canonical SMILES for 3-[3-methylbut-3-enyl(propan-2-yl)amino]propanenitrile is C=C(C)CCN(CCC#N)C(C)C.
What is the InChIKey of 3-[3-methylbut-3-enyl(propan-2-yl)amino]propanenitrile?
The InChIKey is ULTNDZCABYNKAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2/c1-10(2)6-9-13(11(3)4)8-5-7-12/h11H,1,5-6,8-9H2,2-4H3.
What are the key properties of 3-[3-methylbut-3-enyl(propan-2-yl)amino]propanenitrile?
3-[3-methylbut-3-enyl(propan-2-yl)amino]propanenitrile has a molecular weight of 180.29 g/mol, XLogP of 2.58, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methylbut-3-enyl(propan-2-yl)amino]propanenitrile is sourced from PubChem (CID 114449032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).