butane;3-pentan-2-ylbenzonitrile

C16H25N — CID 142253626

IUPACbutane;3-pentan-2-ylbenzonitrile
SMILESCCCC.CCCC(C)c1cccc(C#N)c1
InChIInChI=1S/C12H15N.C4H10/c1-3-5-10(2)12-7-4-6-11(8-12)9-13;1-3-4-2/h4,6-8,10H,3,5H2,1-2H3;3-4H2,1-2H3
InChIKeyZAEHNMTXBUMYNF-UHFFFAOYSA-N
MW231.38 g/mol
LogP5.27
Rot. Bonds4

About butane;3-pentan-2-ylbenzonitrile

butane;3-pentan-2-ylbenzonitrile (PubChem CID 142253626) has the molecular formula C16H25N and a molecular weight of 231.38 g/mol. Its IUPAC name is butane;3-pentan-2-ylbenzonitrile.

Molecular Properties

Compound Namebutane;3-pentan-2-ylbenzonitrile
PubChem CID142253626
Molecular FormulaC16H25N
Molecular Weight231.38 g/mol
Exact Mass231.20
IUPAC Namebutane;3-pentan-2-ylbenzonitrile
SMILESCCCC.CCCC(C)c1cccc(C#N)c1
InChIInChI=1S/C12H15N.C4H10/c1-3-5-10(2)12-7-4-6-11(8-12)9-13;1-3-4-2/h4,6-8,10H,3,5H2,1-2H3;3-4H2,1-2H3
InChIKeyZAEHNMTXBUMYNF-UHFFFAOYSA-N
XLogP5.27
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500231.38
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-(3-cyanophenyl)pentanoic acid
CID 83042428
3-[(1R)-1-(ethylamino)ethyl]benzonitrile
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3-[(1R)-1-hydroxypropyl]benzonitrile
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3-[(1S)-1-phenylethyl]benzonitrile
CID 118361851
3-[1-(cyanomethylamino)ethyl]benzonitrile
CID 130736059
3-[(1R)-1-piperazin-1-ylbutyl]benzonitrile
CID 171287624
3-methoxy-5-pentan-2-ylbenzonitrile
CID 22134597
3-[(1S)-1-amino-3-methylbutyl]benzonitrile
CID 130884549
pentan-2-ylbenzene
CID 17627
3-(1-hydrazinylethyl)benzonitrile
CID 63990931
3-[2-(ethylamino)-1-hydroxypropyl]benzonitrile
CID 115481101
3-[1-(3-methylpentan-2-ylamino)ethyl]benzonitrile
CID 54950155

Frequently Asked Questions

What is the IUPAC name of butane;3-pentan-2-ylbenzonitrile?
The IUPAC name of butane;3-pentan-2-ylbenzonitrile (CID 142253626) is butane;3-pentan-2-ylbenzonitrile.
What is the SMILES notation for butane;3-pentan-2-ylbenzonitrile?
The canonical SMILES for butane;3-pentan-2-ylbenzonitrile is CCCC.CCCC(C)c1cccc(C#N)c1.
What is the InChIKey of butane;3-pentan-2-ylbenzonitrile?
The InChIKey is ZAEHNMTXBUMYNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N.C4H10/c1-3-5-10(2)12-7-4-6-11(8-12)9-13;1-3-4-2/h4,6-8,10H,3,5H2,1-2H3;3-4H2,1-2H3.
What are the key properties of butane;3-pentan-2-ylbenzonitrile?
butane;3-pentan-2-ylbenzonitrile has a molecular weight of 231.38 g/mol, XLogP of 5.27, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for butane;3-pentan-2-ylbenzonitrile is sourced from PubChem (CID 142253626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).