3-(4-methylpentan-2-ylamino)propanenitrile

C9H18N2 — CID 43207643

IUPAC3-(4-methylpentan-2-ylamino)propanenitrile
SMILESCC(C)CC(C)NCCC#N
InChIInChI=1S/C9H18N2/c1-8(2)7-9(3)11-6-4-5-10/h8-9,11H,4,6-7H2,1-3H3
InChIKeyCSSJFVVVLRHRAW-UHFFFAOYSA-N
MW154.26 g/mol
LogP1.92
Rot. Bonds5

About 3-(4-methylpentan-2-ylamino)propanenitrile

3-(4-methylpentan-2-ylamino)propanenitrile (PubChem CID 43207643) has the molecular formula C9H18N2 and a molecular weight of 154.26 g/mol. Its IUPAC name is 3-(4-methylpentan-2-ylamino)propanenitrile.

Molecular Properties

Compound Name3-(4-methylpentan-2-ylamino)propanenitrile
PubChem CID43207643
Molecular FormulaC9H18N2
Molecular Weight154.26 g/mol
Exact Mass154.15
IUPAC Name3-(4-methylpentan-2-ylamino)propanenitrile
SMILESCC(C)CC(C)NCCC#N
InChIInChI=1S/C9H18N2/c1-8(2)7-9(3)11-6-4-5-10/h8-9,11H,4,6-7H2,1-3H3
InChIKeyCSSJFVVVLRHRAW-UHFFFAOYSA-N
XLogP1.92
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.26
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylpentan-2-ylamino)propanenitrile?
The IUPAC name of 3-(4-methylpentan-2-ylamino)propanenitrile (CID 43207643) is 3-(4-methylpentan-2-ylamino)propanenitrile.
What is the SMILES notation for 3-(4-methylpentan-2-ylamino)propanenitrile?
The canonical SMILES for 3-(4-methylpentan-2-ylamino)propanenitrile is CC(C)CC(C)NCCC#N.
What is the InChIKey of 3-(4-methylpentan-2-ylamino)propanenitrile?
The InChIKey is CSSJFVVVLRHRAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2/c1-8(2)7-9(3)11-6-4-5-10/h8-9,11H,4,6-7H2,1-3H3.
What are the key properties of 3-(4-methylpentan-2-ylamino)propanenitrile?
3-(4-methylpentan-2-ylamino)propanenitrile has a molecular weight of 154.26 g/mol, XLogP of 1.92, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylpentan-2-ylamino)propanenitrile is sourced from PubChem (CID 43207643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).