5-methyl-2-(5-methylhexylamino)benzonitrile

C15H22N2 — CID 107927694

IUPAC5-methyl-2-(5-methylhexylamino)benzonitrile
SMILESCc1ccc(NCCCCC(C)C)c(C#N)c1
InChIInChI=1S/C15H22N2/c1-12(2)6-4-5-9-17-15-8-7-13(3)10-14(15)11-16/h7-8,10,12,17H,4-6,9H2,1-3H3
InChIKeyZTNWQUWTEWNDBJ-UHFFFAOYSA-N
MW230.35 g/mol
LogP4.10
Rot. Bonds6

About 5-methyl-2-(5-methylhexylamino)benzonitrile

5-methyl-2-(5-methylhexylamino)benzonitrile (PubChem CID 107927694) has the molecular formula C15H22N2 and a molecular weight of 230.35 g/mol. Its IUPAC name is 5-methyl-2-(5-methylhexylamino)benzonitrile.

Molecular Properties

Compound Name5-methyl-2-(5-methylhexylamino)benzonitrile
PubChem CID107927694
Molecular FormulaC15H22N2
Molecular Weight230.35 g/mol
Exact Mass230.18
IUPAC Name5-methyl-2-(5-methylhexylamino)benzonitrile
SMILESCc1ccc(NCCCCC(C)C)c(C#N)c1
InChIInChI=1S/C15H22N2/c1-12(2)6-4-5-9-17-15-8-7-13(3)10-14(15)11-16/h7-8,10,12,17H,4-6,9H2,1-3H3
InChIKeyZTNWQUWTEWNDBJ-UHFFFAOYSA-N
XLogP4.10
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.35
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(3-hydroxypropylamino)-5-methylbenzonitrile
CID 107927398
5-methyl-2-(6-methylheptan-2-ylamino)benzonitrile
CID 107927181
2-[3-(diethylamino)propylamino]-5-methylbenzonitrile
CID 107926933
2-[2-(2-hydroxypropylamino)ethylamino]-5-methylbenzonitrile
CID 107931684
2-(2-hydroxypropylamino)-5-methylbenzonitrile
CID 107931244
6-(2-cyano-4-methylanilino)-4-methylhexanoic acid
CID 114016724
5-methyl-2-[3-(N-methylanilino)propylamino]benzonitrile
CID 107926867
N-[2-(2-cyano-4-methylanilino)ethyl]methanesulfonamide
CID 107927060
5-methyl-2-(3-morpholin-4-ylpropylamino)benzonitrile
CID 107927013
2-[[2-(dimethylamino)-2-methylpropyl]amino]-5-methylbenzonitrile
CID 107927307
5-fluoro-2-(4-hydroxypentylamino)benzonitrile
CID 107269158
4-methyl-2-(5-methylhexylamino)benzoic acid
CID 115325938

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(5-methylhexylamino)benzonitrile?
The IUPAC name of 5-methyl-2-(5-methylhexylamino)benzonitrile (CID 107927694) is 5-methyl-2-(5-methylhexylamino)benzonitrile.
What is the SMILES notation for 5-methyl-2-(5-methylhexylamino)benzonitrile?
The canonical SMILES for 5-methyl-2-(5-methylhexylamino)benzonitrile is Cc1ccc(NCCCCC(C)C)c(C#N)c1.
What is the InChIKey of 5-methyl-2-(5-methylhexylamino)benzonitrile?
The InChIKey is ZTNWQUWTEWNDBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2/c1-12(2)6-4-5-9-17-15-8-7-13(3)10-14(15)11-16/h7-8,10,12,17H,4-6,9H2,1-3H3.
What are the key properties of 5-methyl-2-(5-methylhexylamino)benzonitrile?
5-methyl-2-(5-methylhexylamino)benzonitrile has a molecular weight of 230.35 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(5-methylhexylamino)benzonitrile is sourced from PubChem (CID 107927694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).