2-methyl-6-(oxan-2-ylmethylamino)benzonitrile

C14H18N2O — CID 114003060

IUPAC2-methyl-6-(oxan-2-ylmethylamino)benzonitrile
SMILESCc1cccc(NCC2CCCCO2)c1C#N
InChIInChI=1S/C14H18N2O/c1-11-5-4-7-14(13(11)9-15)16-10-12-6-2-3-8-17-12/h4-5,7,12,16H,2-3,6,8,10H2,1H3
InChIKeySYQVHYBQTCJHBY-UHFFFAOYSA-N
MW230.31 g/mol
LogP2.85
Rot. Bonds3

About 2-methyl-6-(oxan-2-ylmethylamino)benzonitrile

2-methyl-6-(oxan-2-ylmethylamino)benzonitrile (PubChem CID 114003060) has the molecular formula C14H18N2O and a molecular weight of 230.31 g/mol. Its IUPAC name is 2-methyl-6-(oxan-2-ylmethylamino)benzonitrile.

Molecular Properties

Compound Name2-methyl-6-(oxan-2-ylmethylamino)benzonitrile
PubChem CID114003060
Molecular FormulaC14H18N2O
Molecular Weight230.31 g/mol
Exact Mass230.14
IUPAC Name2-methyl-6-(oxan-2-ylmethylamino)benzonitrile
SMILESCc1cccc(NCC2CCCCO2)c1C#N
InChIInChI=1S/C14H18N2O/c1-11-5-4-7-14(13(11)9-15)16-10-12-6-2-3-8-17-12/h4-5,7,12,16H,2-3,6,8,10H2,1H3
InChIKeySYQVHYBQTCJHBY-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-methyl-N-[[(2R)-oxolan-2-yl]methyl]aniline
CID 28585976
4-methyl-2-(oxan-2-ylmethylamino)benzonitrile
CID 62307968
5-fluoro-2-(oxan-2-ylmethylamino)benzonitrile
CID 63674808
2,5-dimethyl-N-(oxan-2-ylmethyl)aniline
CID 43403445
3-methyl-N-(oxan-2-ylmethyl)aniline
CID 43403452
2,5-dichloro-4-methyl-N-(oxan-2-ylmethyl)aniline
CID 104726778
2-bromo-3-fluoro-4-(oxolan-2-ylmethylamino)benzonitrile
CID 107533130
2-N-(oxolan-2-ylmethyl)benzene-1,2-diamine
CID 43115525
2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-6-methylbenzonitrile
CID 107804318
3-(oxan-2-ylmethylamino)pyridazine-4-carbonitrile
CID 80510609
2-methyl-3-nitro-N-(oxolan-2-ylmethyl)aniline
CID 60721681
4-(oxolan-2-ylmethylamino)benzonitrile
CID 43176893

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-(oxan-2-ylmethylamino)benzonitrile?
The IUPAC name of 2-methyl-6-(oxan-2-ylmethylamino)benzonitrile (CID 114003060) is 2-methyl-6-(oxan-2-ylmethylamino)benzonitrile.
What is the SMILES notation for 2-methyl-6-(oxan-2-ylmethylamino)benzonitrile?
The canonical SMILES for 2-methyl-6-(oxan-2-ylmethylamino)benzonitrile is Cc1cccc(NCC2CCCCO2)c1C#N.
What is the InChIKey of 2-methyl-6-(oxan-2-ylmethylamino)benzonitrile?
The InChIKey is SYQVHYBQTCJHBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O/c1-11-5-4-7-14(13(11)9-15)16-10-12-6-2-3-8-17-12/h4-5,7,12,16H,2-3,6,8,10H2,1H3.
What are the key properties of 2-methyl-6-(oxan-2-ylmethylamino)benzonitrile?
2-methyl-6-(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 2-methyl-6-(oxan-2-ylmethylamino)benzonitrile is sourced from PubChem (CID 114003060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).