1-methyl-3-propylbenzene;prop-2-enenitrile

C13H17N — CID 144542987

IUPAC1-methyl-3-propylbenzene;prop-2-enenitrile
SMILESC=CC#N.CCCc1cccc(C)c1
InChIInChI=1S/C10H14.C3H3N/c1-3-5-10-7-4-6-9(2)8-10;1-2-3-4/h4,6-8H,3,5H2,1-2H3;2H,1H2
InChIKeyUVEDFGYGGNNDGH-UHFFFAOYSA-N
MW187.29 g/mol
LogP3.64
Rot. Bonds2

About 1-methyl-3-propylbenzene;prop-2-enenitrile

1-methyl-3-propylbenzene;prop-2-enenitrile (PubChem CID 144542987) has the molecular formula C13H17N and a molecular weight of 187.29 g/mol. Its IUPAC name is 1-methyl-3-propylbenzene;prop-2-enenitrile.

Molecular Properties

Compound Name1-methyl-3-propylbenzene;prop-2-enenitrile
PubChem CID144542987
Molecular FormulaC13H17N
Molecular Weight187.29 g/mol
Exact Mass187.14
IUPAC Name1-methyl-3-propylbenzene;prop-2-enenitrile
SMILESC=CC#N.CCCc1cccc(C)c1
InChIInChI=1S/C10H14.C3H3N/c1-3-5-10-7-4-6-9(2)8-10;1-2-3-4/h4,6-8H,3,5H2,1-2H3;2H,1H2
InChIKeyUVEDFGYGGNNDGH-UHFFFAOYSA-N
XLogP3.64
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.29
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

furan;1-methyl-3-propylbenzene
CID 90871497
3-methylbut-1-ene;3-propylbenzonitrile
CID 164902179
1-butyl-3-methylbenzene;ethane;propane
CID 142068173
ethane;1-methyl-3-pentylbenzene
CID 143267779
3-propylbenzonitrile
CID 18415311
1-[(1E)-buta-1,3-dienyl]-3-propylbenzene
CID 173472577
1-methyl-3-[8-(3-methylphenyl)octyl]benzene
CID 22920080
N-ethyl-1-(3-methylphenyl)hex-5-en-3-amine
CID 105108675
5-(3-methylphenyl)-N-propylpent-1-en-3-amine
CID 105161314
2-(3-methylphenyl)ethanolate
CID 142208639
but-3-en-2-one;1-fluoro-3-methylbenzene;propylbenzene
CID 177034682
ethane;bis(1-ethyl-3-methylbenzene)
CID 142878274

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-propylbenzene;prop-2-enenitrile?
The IUPAC name of 1-methyl-3-propylbenzene;prop-2-enenitrile (CID 144542987) is 1-methyl-3-propylbenzene;prop-2-enenitrile.
What is the SMILES notation for 1-methyl-3-propylbenzene;prop-2-enenitrile?
The canonical SMILES for 1-methyl-3-propylbenzene;prop-2-enenitrile is C=CC#N.CCCc1cccc(C)c1.
What is the InChIKey of 1-methyl-3-propylbenzene;prop-2-enenitrile?
The InChIKey is UVEDFGYGGNNDGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14.C3H3N/c1-3-5-10-7-4-6-9(2)8-10;1-2-3-4/h4,6-8H,3,5H2,1-2H3;2H,1H2.
What are the key properties of 1-methyl-3-propylbenzene;prop-2-enenitrile?
1-methyl-3-propylbenzene;prop-2-enenitrile has a molecular weight of 187.29 g/mol, XLogP of 3.64, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-propylbenzene;prop-2-enenitrile is sourced from PubChem (CID 144542987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).