3-(3-methylpentyl)benzonitrile

C13H17N — CID 57198276

IUPAC3-(3-methylpentyl)benzonitrile
SMILESCCC(C)CCc1cccc(C#N)c1
InChIInChI=1S/C13H17N/c1-3-11(2)7-8-12-5-4-6-13(9-12)10-14/h4-6,9,11H,3,7-8H2,1-2H3
InChIKeyAVBCOEBTACPCBN-UHFFFAOYSA-N
MW187.29 g/mol
LogP3.54
Rot. Bonds4

About 3-(3-methylpentyl)benzonitrile

3-(3-methylpentyl)benzonitrile (PubChem CID 57198276) has the molecular formula C13H17N and a molecular weight of 187.29 g/mol. Its IUPAC name is 3-(3-methylpentyl)benzonitrile.

Molecular Properties

Compound Name3-(3-methylpentyl)benzonitrile
PubChem CID57198276
Molecular FormulaC13H17N
Molecular Weight187.29 g/mol
Exact Mass187.14
IUPAC Name3-(3-methylpentyl)benzonitrile
SMILESCCC(C)CCc1cccc(C#N)c1
InChIInChI=1S/C13H17N/c1-3-11(2)7-8-12-5-4-6-13(9-12)10-14/h4-6,9,11H,3,7-8H2,1-2H3
InChIKeyAVBCOEBTACPCBN-UHFFFAOYSA-N
XLogP3.54
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.29
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3-(2-methylbutyl)benzonitrile
CID 56618618
3-propylbenzonitrile
CID 18415311
3-methylbut-1-ene;3-propylbenzonitrile
CID 164902179
1-chloro-3-(3-methylpentyl)benzene
CID 57308391
1-(3-methylpentyl)-3-propan-2-ylbenzene
CID 168942891
3-[2-(propan-2-ylamino)ethyl]benzonitrile
CID 64865789
3-(2-methylpropyl)benzonitrile
CID 19024755
3-[(5-methylheptan-3-ylamino)methyl]benzonitrile
CID 54936700
3-[(2R)-2-aminopropyl]benzonitrile
CID 130739273
3-[[butan-2-yl(ethyl)amino]methyl]benzonitrile
CID 43274509
3-(3-amino-4,4,4-trifluorobutyl)benzonitrile;hydrochloride
CID 117047146
3-(3-methylbutylsulfanylmethyl)benzonitrile
CID 82178223

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylpentyl)benzonitrile?
The IUPAC name of 3-(3-methylpentyl)benzonitrile (CID 57198276) is 3-(3-methylpentyl)benzonitrile.
What is the SMILES notation for 3-(3-methylpentyl)benzonitrile?
The canonical SMILES for 3-(3-methylpentyl)benzonitrile is CCC(C)CCc1cccc(C#N)c1.
What is the InChIKey of 3-(3-methylpentyl)benzonitrile?
The InChIKey is AVBCOEBTACPCBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N/c1-3-11(2)7-8-12-5-4-6-13(9-12)10-14/h4-6,9,11H,3,7-8H2,1-2H3.
What are the key properties of 3-(3-methylpentyl)benzonitrile?
3-(3-methylpentyl)benzonitrile has a molecular weight of 187.29 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylpentyl)benzonitrile is sourced from PubChem (CID 57198276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).