3,3-dimethyl-4-(propylamino)butanenitrile

C9H18N2 — CID 139517943

IUPAC3,3-dimethyl-4-(propylamino)butanenitrile
SMILESCCCNCC(C)(C)CC#N
InChIInChI=1S/C9H18N2/c1-4-7-11-8-9(2,3)5-6-10/h11H,4-5,7-8H2,1-3H3
InChIKeyHISDLXKYBNNJSL-UHFFFAOYSA-N
MW154.26 g/mol
LogP1.93
Rot. Bonds5

About 3,3-dimethyl-4-(propylamino)butanenitrile

3,3-dimethyl-4-(propylamino)butanenitrile (PubChem CID 139517943) has the molecular formula C9H18N2 and a molecular weight of 154.26 g/mol. Its IUPAC name is 3,3-dimethyl-4-(propylamino)butanenitrile.

Molecular Properties

Compound Name3,3-dimethyl-4-(propylamino)butanenitrile
PubChem CID139517943
Molecular FormulaC9H18N2
Molecular Weight154.26 g/mol
Exact Mass154.15
IUPAC Name3,3-dimethyl-4-(propylamino)butanenitrile
SMILESCCCNCC(C)(C)CC#N
InChIInChI=1S/C9H18N2/c1-4-7-11-8-9(2,3)5-6-10/h11H,4-5,7-8H2,1-3H3
InChIKeyHISDLXKYBNNJSL-UHFFFAOYSA-N
XLogP1.93
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 ≤ 51.93
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

4-(decylamino)-3,3-dimethylbutanenitrile
CID 21082820
2,2,4,4-tetramethyl-N-propylpentan-1-amine
CID 177180730
2,2-dimethyl-N-propylpropan-1-amine
CID 551573
2-(propylamino)acetonitrile;hydrochloride
CID 22259889
5-(2,2-dimethylbutylamino)pentanenitrile
CID 103699023
2,2-dimethyl-N-propyltetradecan-1-amine
CID 63521984
2,2-dimethyl-N-propyloctan-1-amine
CID 63522518
2-methyl-1-(propylamino)propane-2-thiol
CID 118074642
2,2,4-trimethyl-N-propylhexan-1-amine
CID 62724538
5-[2-[ethyl(propyl)amino]ethylamino]-4,4-dimethylpentanenitrile
CID 113247973
2,2-dimethyl-3-(2-propoxyethoxy)-N-propylpropan-1-amine
CID 79626272
4-ethylsulfonyl-2,2-dimethyl-N-propylbutan-1-amine
CID 62724939

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-4-(propylamino)butanenitrile?
The IUPAC name of 3,3-dimethyl-4-(propylamino)butanenitrile (CID 139517943) is 3,3-dimethyl-4-(propylamino)butanenitrile.
What is the SMILES notation for 3,3-dimethyl-4-(propylamino)butanenitrile?
The canonical SMILES for 3,3-dimethyl-4-(propylamino)butanenitrile is CCCNCC(C)(C)CC#N.
What is the InChIKey of 3,3-dimethyl-4-(propylamino)butanenitrile?
The InChIKey is HISDLXKYBNNJSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2/c1-4-7-11-8-9(2,3)5-6-10/h11H,4-5,7-8H2,1-3H3.
What are the key properties of 3,3-dimethyl-4-(propylamino)butanenitrile?
3,3-dimethyl-4-(propylamino)butanenitrile has a molecular weight of 154.26 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-4-(propylamino)butanenitrile is sourced from PubChem (CID 139517943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).