5-methyl-2-(pentan-3-ylamino)benzonitrile

C13H18N2 — CID 107926818

IUPAC5-methyl-2-(pentan-3-ylamino)benzonitrile
SMILESCCC(CC)Nc1ccc(C)cc1C#N
InChIInChI=1S/C13H18N2/c1-4-12(5-2)15-13-7-6-10(3)8-11(13)9-14/h6-8,12,15H,4-5H2,1-3H3
InChIKeyBXEPFJPJVFBIOZ-UHFFFAOYSA-N
MW202.30 g/mol
LogP3.47
Rot. Bonds4

About 5-methyl-2-(pentan-3-ylamino)benzonitrile

5-methyl-2-(pentan-3-ylamino)benzonitrile (PubChem CID 107926818) has the molecular formula C13H18N2 and a molecular weight of 202.30 g/mol. Its IUPAC name is 5-methyl-2-(pentan-3-ylamino)benzonitrile.

Molecular Properties

Compound Name5-methyl-2-(pentan-3-ylamino)benzonitrile
PubChem CID107926818
Molecular FormulaC13H18N2
Molecular Weight202.30 g/mol
Exact Mass202.15
IUPAC Name5-methyl-2-(pentan-3-ylamino)benzonitrile
SMILESCCC(CC)Nc1ccc(C)cc1C#N
InChIInChI=1S/C13H18N2/c1-4-12(5-2)15-13-7-6-10(3)8-11(13)9-14/h6-8,12,15H,4-5H2,1-3H3
InChIKeyBXEPFJPJVFBIOZ-UHFFFAOYSA-N
XLogP3.47
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.30
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(hexan-3-ylamino)-5-methylbenzonitrile
CID 107927370
5-bromo-2-(1-hydroxybutan-2-ylamino)benzonitrile
CID 114893688
5-methyl-2-(6-methylheptan-2-ylamino)benzonitrile
CID 107927181
2-chloro-4-methyl-N-pentan-3-ylaniline
CID 28967739
5-methyl-2-[1-(4-methylphenoxy)propan-2-ylamino]benzonitrile
CID 107931272
5-fluoro-2-(1-hydroxypentan-3-ylamino)benzonitrile
CID 115657750
5-fluoro-2-(heptan-3-ylamino)benzonitrile
CID 82015181
2-(2,2-dimethylhydrazinyl)-5-methylbenzonitrile
CID 107927736
2-[[(2R)-1-hydroxybutan-2-yl]amino]-5-(trifluoromethyl)benzonitrile
CID 133434557
2-(2-hydroxypropylamino)-5-methylbenzonitrile
CID 107931244
2-[1-(4-bromophenyl)ethylamino]-5-methylbenzonitrile
CID 107927205
2-(1-methylsulfanylbutan-2-ylamino)-5-(trifluoromethyl)benzonitrile
CID 115899305

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(pentan-3-ylamino)benzonitrile?
The IUPAC name of 5-methyl-2-(pentan-3-ylamino)benzonitrile (CID 107926818) is 5-methyl-2-(pentan-3-ylamino)benzonitrile.
What is the SMILES notation for 5-methyl-2-(pentan-3-ylamino)benzonitrile?
The canonical SMILES for 5-methyl-2-(pentan-3-ylamino)benzonitrile is CCC(CC)Nc1ccc(C)cc1C#N.
What is the InChIKey of 5-methyl-2-(pentan-3-ylamino)benzonitrile?
The InChIKey is BXEPFJPJVFBIOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2/c1-4-12(5-2)15-13-7-6-10(3)8-11(13)9-14/h6-8,12,15H,4-5H2,1-3H3.
What are the key properties of 5-methyl-2-(pentan-3-ylamino)benzonitrile?
5-methyl-2-(pentan-3-ylamino)benzonitrile has a molecular weight of 202.30 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(pentan-3-ylamino)benzonitrile is sourced from PubChem (CID 107926818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).