3-methylbut-1-ene;3-propylbenzonitrile

C15H21N — CID 164902179

IUPAC3-methylbut-1-ene;3-propylbenzonitrile
SMILESC=CC(C)C.CCCc1cccc(C#N)c1
InChIInChI=1S/C10H11N.C5H10/c1-2-4-9-5-3-6-10(7-9)8-11;1-4-5(2)3/h3,5-7H,2,4H2,1H3;4-5H,1H2,2-3H3
InChIKeyHLQXBLZDGUPKST-UHFFFAOYSA-N
MW215.34 g/mol
LogP4.34
Rot. Bonds3

About 3-methylbut-1-ene;3-propylbenzonitrile

3-methylbut-1-ene;3-propylbenzonitrile (PubChem CID 164902179) has the molecular formula C15H21N and a molecular weight of 215.34 g/mol. Its IUPAC name is 3-methylbut-1-ene;3-propylbenzonitrile.

Molecular Properties

Compound Name3-methylbut-1-ene;3-propylbenzonitrile
PubChem CID164902179
Molecular FormulaC15H21N
Molecular Weight215.34 g/mol
Exact Mass215.17
IUPAC Name3-methylbut-1-ene;3-propylbenzonitrile
SMILESC=CC(C)C.CCCc1cccc(C#N)c1
InChIInChI=1S/C10H11N.C5H10/c1-2-4-9-5-3-6-10(7-9)8-11;1-4-5(2)3/h3,5-7H,2,4H2,1H3;4-5H,1H2,2-3H3
InChIKeyHLQXBLZDGUPKST-UHFFFAOYSA-N
XLogP4.34
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.34
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-propylbenzonitrile
CID 18415311
3-(3-methylpentyl)benzonitrile
CID 57198276
3-[[1-(4-propylphenyl)ethylamino]methyl]benzonitrile
CID 60918212
3-[2-(propan-2-ylamino)ethyl]benzonitrile
CID 64865789
3-(2-methylpropyl)benzonitrile
CID 19024755
3-(2-methylbutyl)benzonitrile
CID 56618618
3-[1-hydroxy-1-(3-propylphenyl)ethyl]benzonitrile
CID 116542774
3-[(2R)-2-aminopropyl]benzonitrile
CID 130739273
3-(2-cyano-2-ethylbutyl)benzonitrile
CID 82111107
1-methyl-3-propylbenzene;prop-2-enenitrile
CID 144542987
3-(2-hydroxyethyl)benzonitrile
CID 14926727
3-(2-fluoropropyl)benzonitrile
CID 117276196

Frequently Asked Questions

What is the IUPAC name of 3-methylbut-1-ene;3-propylbenzonitrile?
The IUPAC name of 3-methylbut-1-ene;3-propylbenzonitrile (CID 164902179) is 3-methylbut-1-ene;3-propylbenzonitrile.
What is the SMILES notation for 3-methylbut-1-ene;3-propylbenzonitrile?
The canonical SMILES for 3-methylbut-1-ene;3-propylbenzonitrile is C=CC(C)C.CCCc1cccc(C#N)c1.
What is the InChIKey of 3-methylbut-1-ene;3-propylbenzonitrile?
The InChIKey is HLQXBLZDGUPKST-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N.C5H10/c1-2-4-9-5-3-6-10(7-9)8-11;1-4-5(2)3/h3,5-7H,2,4H2,1H3;4-5H,1H2,2-3H3.
What are the key properties of 3-methylbut-1-ene;3-propylbenzonitrile?
3-methylbut-1-ene;3-propylbenzonitrile has a molecular weight of 215.34 g/mol, XLogP of 4.34, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbut-1-ene;3-propylbenzonitrile is sourced from PubChem (CID 164902179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).