4-methyl-2-(oxan-2-ylmethylamino)benzonitrile

C14H18N2O — CID 62307968

IUPAC4-methyl-2-(oxan-2-ylmethylamino)benzonitrile
SMILESCc1ccc(C#N)c(NCC2CCCCO2)c1
InChIInChI=1S/C14H18N2O/c1-11-5-6-12(9-15)14(8-11)16-10-13-4-2-3-7-17-13/h5-6,8,13,16H,2-4,7,10H2,1H3
InChIKeyUEPGJKMHESHMHF-UHFFFAOYSA-N
MW230.31 g/mol
LogP2.85
Rot. Bonds3

About 4-methyl-2-(oxan-2-ylmethylamino)benzonitrile

4-methyl-2-(oxan-2-ylmethylamino)benzonitrile (PubChem CID 62307968) has the molecular formula C14H18N2O and a molecular weight of 230.31 g/mol. Its IUPAC name is 4-methyl-2-(oxan-2-ylmethylamino)benzonitrile.

Molecular Properties

Compound Name4-methyl-2-(oxan-2-ylmethylamino)benzonitrile
PubChem CID62307968
Molecular FormulaC14H18N2O
Molecular Weight230.31 g/mol
Exact Mass230.14
IUPAC Name4-methyl-2-(oxan-2-ylmethylamino)benzonitrile
SMILESCc1ccc(C#N)c(NCC2CCCCO2)c1
InChIInChI=1S/C14H18N2O/c1-11-5-6-12(9-15)14(8-11)16-10-13-4-2-3-7-17-13/h5-6,8,13,16H,2-4,7,10H2,1H3
InChIKeyUEPGJKMHESHMHF-UHFFFAOYSA-N
XLogP2.85
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,5-dimethyl-N-(oxan-2-ylmethyl)aniline
CID 43403445
2-(cyclohexylmethylamino)-4-methylbenzonitrile
CID 62308973
2-methyl-6-(oxan-2-ylmethylamino)benzonitrile
CID 114003060
5-fluoro-2-(oxan-2-ylmethylamino)benzonitrile
CID 63674808
5-methyl-2-(oxan-2-ylmethylamino)benzoic acid
CID 62516569
3-methyl-N-(oxan-2-ylmethyl)aniline
CID 43403452
2-[(3-hydroxycyclohexyl)methylamino]-4-methylbenzonitrile
CID 114147390
2,5-dichloro-4-methyl-N-(oxan-2-ylmethyl)aniline
CID 104726778
N'-(2,5-dimethylphenyl)-N-(oxolan-2-ylmethyl)ethane-1,2-diamine
CID 54807972
2-bromo-3-fluoro-4-(oxolan-2-ylmethylamino)benzonitrile
CID 107533130
3-(oxan-2-ylmethylamino)pyridazine-4-carbonitrile
CID 80510609
4-N-(2,5-dimethylphenyl)-2-methyl-6-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine
CID 112870079

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(oxan-2-ylmethylamino)benzonitrile?
The IUPAC name of 4-methyl-2-(oxan-2-ylmethylamino)benzonitrile (CID 62307968) is 4-methyl-2-(oxan-2-ylmethylamino)benzonitrile.
What is the SMILES notation for 4-methyl-2-(oxan-2-ylmethylamino)benzonitrile?
The canonical SMILES for 4-methyl-2-(oxan-2-ylmethylamino)benzonitrile is Cc1ccc(C#N)c(NCC2CCCCO2)c1.
What is the InChIKey of 4-methyl-2-(oxan-2-ylmethylamino)benzonitrile?
The InChIKey is UEPGJKMHESHMHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O/c1-11-5-6-12(9-15)14(8-11)16-10-13-4-2-3-7-17-13/h5-6,8,13,16H,2-4,7,10H2,1H3.
What are the key properties of 4-methyl-2-(oxan-2-ylmethylamino)benzonitrile?
4-methyl-2-(oxan-2-ylmethylamino)benzonitrile has a molecular weight of 230.31 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(oxan-2-ylmethylamino)benzonitrile is sourced from PubChem (CID 62307968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).