3-(3-methylbutylamino)propanenitrile

C8H16N2 — CID 28728247

IUPAC3-(3-methylbutylamino)propanenitrile
SMILESCC(C)CCNCCC#N
InChIInChI=1S/C8H16N2/c1-8(2)4-7-10-6-3-5-9/h8,10H,3-4,6-7H2,1-2H3
InChIKeyBHLQPHRYYFPHQJ-UHFFFAOYSA-N
MW140.23 g/mol
LogP1.54
Rot. Bonds5

About 3-(3-methylbutylamino)propanenitrile

3-(3-methylbutylamino)propanenitrile (PubChem CID 28728247) has the molecular formula C8H16N2 and a molecular weight of 140.23 g/mol. Its IUPAC name is 3-(3-methylbutylamino)propanenitrile.

Molecular Properties

Compound Name3-(3-methylbutylamino)propanenitrile
PubChem CID28728247
Molecular FormulaC8H16N2
Molecular Weight140.23 g/mol
Exact Mass140.13
IUPAC Name3-(3-methylbutylamino)propanenitrile
SMILESCC(C)CCNCCC#N
InChIInChI=1S/C8H16N2/c1-8(2)4-7-10-6-3-5-9/h8,10H,3-4,6-7H2,1-2H3
InChIKeyBHLQPHRYYFPHQJ-UHFFFAOYSA-N
XLogP1.54
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.23
LogP ≤ 51.54
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-(3-methylbutylamino)propanenitrile?
The IUPAC name of 3-(3-methylbutylamino)propanenitrile (CID 28728247) is 3-(3-methylbutylamino)propanenitrile.
What is the SMILES notation for 3-(3-methylbutylamino)propanenitrile?
The canonical SMILES for 3-(3-methylbutylamino)propanenitrile is CC(C)CCNCCC#N.
What is the InChIKey of 3-(3-methylbutylamino)propanenitrile?
The InChIKey is BHLQPHRYYFPHQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2/c1-8(2)4-7-10-6-3-5-9/h8,10H,3-4,6-7H2,1-2H3.
What are the key properties of 3-(3-methylbutylamino)propanenitrile?
3-(3-methylbutylamino)propanenitrile has a molecular weight of 140.23 g/mol, XLogP of 1.54, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylbutylamino)propanenitrile is sourced from PubChem (CID 28728247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).