3-(butylamino)butanenitrile

C8H16N2 — CID 60915360

IUPAC3-(butylamino)butanenitrile
SMILESCCCCNC(C)CC#N
InChIInChI=1S/C8H16N2/c1-3-4-7-10-8(2)5-6-9/h8,10H,3-5,7H2,1-2H3
InChIKeyVAXKLWTZCFWZMD-UHFFFAOYSA-N
MW140.23 g/mol
LogP1.68
Rot. Bonds5

About 3-(butylamino)butanenitrile

3-(butylamino)butanenitrile (PubChem CID 60915360) has the molecular formula C8H16N2 and a molecular weight of 140.23 g/mol. Its IUPAC name is 3-(butylamino)butanenitrile.

Molecular Properties

Compound Name3-(butylamino)butanenitrile
PubChem CID60915360
Molecular FormulaC8H16N2
Molecular Weight140.23 g/mol
Exact Mass140.13
IUPAC Name3-(butylamino)butanenitrile
SMILESCCCCNC(C)CC#N
InChIInChI=1S/C8H16N2/c1-3-4-7-10-8(2)5-6-9/h8,10H,3-5,7H2,1-2H3
InChIKeyVAXKLWTZCFWZMD-UHFFFAOYSA-N
XLogP1.68
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 ≤ 51.68
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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Related Compounds

N-butylpent-4-yn-2-amine;ethane
CID 144551076
3-(pent-4-ynylamino)butanenitrile
CID 103711258
5-(pentan-2-ylamino)pentanenitrile
CID 60689862
(3R)-3-(ethylamino)butanenitrile
CID 93383163
3-[2-[ethyl(methyl)amino]ethylamino]butanenitrile
CID 62641386
3-(3-phenylpropylamino)butanenitrile
CID 60905257
N-butylundecan-2-amine
CID 90035852
N-pentan-2-ylheptan-1-amine
CID 43129169
4-bromo-N-butylbutan-2-amine
CID 83187017
2-(1-cyanopropan-2-ylamino)-N-propylacetamide
CID 60913977
N-propan-2-ylbutan-1-amine chloride
CID 19629099
N-butan-2-ylundecan-1-amine
CID 151961423

Frequently Asked Questions

What is the IUPAC name of 3-(butylamino)butanenitrile?
The IUPAC name of 3-(butylamino)butanenitrile (CID 60915360) is 3-(butylamino)butanenitrile.
What is the SMILES notation for 3-(butylamino)butanenitrile?
The canonical SMILES for 3-(butylamino)butanenitrile is CCCCNC(C)CC#N.
What is the InChIKey of 3-(butylamino)butanenitrile?
The InChIKey is VAXKLWTZCFWZMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2/c1-3-4-7-10-8(2)5-6-9/h8,10H,3-5,7H2,1-2H3.
What are the key properties of 3-(butylamino)butanenitrile?
3-(butylamino)butanenitrile has a molecular weight of 140.23 g/mol, XLogP of 1.68, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(butylamino)butanenitrile is sourced from PubChem (CID 60915360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).