2-(butylamino)propanenitrile

C7H14N2 — CID 21418006

IUPAC2-(butylamino)propanenitrile
SMILESCCCCNC(C)C#N
InChIInChI=1S/C7H14N2/c1-3-4-5-9-7(2)6-8/h7,9H,3-5H2,1-2H3
InChIKeyCTSQFHPACNZECX-UHFFFAOYSA-N
MW126.20 g/mol
LogP1.29
Rot. Bonds4

About 2-(butylamino)propanenitrile

2-(butylamino)propanenitrile (PubChem CID 21418006) has the molecular formula C7H14N2 and a molecular weight of 126.20 g/mol. Its IUPAC name is 2-(butylamino)propanenitrile.

Molecular Properties

Compound Name2-(butylamino)propanenitrile
PubChem CID21418006
Molecular FormulaC7H14N2
Molecular Weight126.20 g/mol
Exact Mass126.12
IUPAC Name2-(butylamino)propanenitrile
SMILESCCCCNC(C)C#N
InChIInChI=1S/C7H14N2/c1-3-4-5-9-7(2)6-8/h7,9H,3-5H2,1-2H3
InChIKeyCTSQFHPACNZECX-UHFFFAOYSA-N
XLogP1.29
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.20
LogP ≤ 51.29
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 2-(butylamino)propanenitrile?
The IUPAC name of 2-(butylamino)propanenitrile (CID 21418006) is 2-(butylamino)propanenitrile.
What is the SMILES notation for 2-(butylamino)propanenitrile?
The canonical SMILES for 2-(butylamino)propanenitrile is CCCCNC(C)C#N.
What is the InChIKey of 2-(butylamino)propanenitrile?
The InChIKey is CTSQFHPACNZECX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N2/c1-3-4-5-9-7(2)6-8/h7,9H,3-5H2,1-2H3.
What are the key properties of 2-(butylamino)propanenitrile?
2-(butylamino)propanenitrile has a molecular weight of 126.20 g/mol, XLogP of 1.29, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butylamino)propanenitrile is sourced from PubChem (CID 21418006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).