2-[(2-hydroxy-2-methylpropyl)-methylamino]-3-methylbenzonitrile

C13H18N2O — CID 107107039

IUPAC2-[(2-hydroxy-2-methylpropyl)-methylamino]-3-methylbenzonitrile
SMILESCc1cccc(C#N)c1N(C)CC(C)(C)O
InChIInChI=1S/C13H18N2O/c1-10-6-5-7-11(8-14)12(10)15(4)9-13(2,3)16/h5-7,16H,9H2,1-4H3
InChIKeyFTXCNRQKUKPKOD-UHFFFAOYSA-N
MW218.30 g/mol
LogP2.07
Rot. Bonds3

About 2-[(2-hydroxy-2-methylpropyl)-methylamino]-3-methylbenzonitrile

2-[(2-hydroxy-2-methylpropyl)-methylamino]-3-methylbenzonitrile (PubChem CID 107107039) has the molecular formula C13H18N2O and a molecular weight of 218.30 g/mol. Its IUPAC name is 2-[(2-hydroxy-2-methylpropyl)-methylamino]-3-methylbenzonitrile.

Molecular Properties

Compound Name2-[(2-hydroxy-2-methylpropyl)-methylamino]-3-methylbenzonitrile
PubChem CID107107039
Molecular FormulaC13H18N2O
Molecular Weight218.30 g/mol
Exact Mass218.14
IUPAC Name2-[(2-hydroxy-2-methylpropyl)-methylamino]-3-methylbenzonitrile
SMILESCc1cccc(C#N)c1N(C)CC(C)(C)O
InChIInChI=1S/C13H18N2O/c1-10-6-5-7-11(8-14)12(10)15(4)9-13(2,3)16/h5-7,16H,9H2,1-4H3
InChIKeyFTXCNRQKUKPKOD-UHFFFAOYSA-N
XLogP2.07
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-2-[methyl(prop-2-ynyl)amino]benzonitrile
CID 107107122
2-[5-hydroxypentyl(methyl)amino]-3-methylbenzonitrile
CID 107199604
2-[furan-2-ylmethyl(methyl)amino]-3-methylbenzonitrile
CID 107106481
3-methyl-2-[methyl(pentan-3-yl)amino]benzonitrile
CID 107106506
2-[(2-hydroxy-2-methylpropyl)amino]-3-methylbenzonitrile
CID 107111136
3-methyl-2-[methyl-[(2-methylfuran-3-yl)methyl]amino]benzonitrile
CID 107106576
3-methyl-2-[methyl(1,3-thiazol-4-ylmethyl)amino]benzonitrile
CID 107106729
2-[butyl(ethyl)amino]-3-methylbenzonitrile
CID 107106343
2-[1-cyclopropylethyl(methyl)amino]-3-methylbenzonitrile
CID 107106504
2-[(2-hydroxy-2-methylpropyl)-methylamino]-4,6-dimethylpyridine-3-carbonitrile
CID 79389955
2-(N-butan-2-yl-2-cyano-6-methylanilino)acetic acid
CID 107106043
2-[3-[(2-hydroxy-2-methylpropyl)-methylamino]propoxy]benzonitrile
CID 79381147

Frequently Asked Questions

What is the IUPAC name of 2-[(2-hydroxy-2-methylpropyl)-methylamino]-3-methylbenzonitrile?
The IUPAC name of 2-[(2-hydroxy-2-methylpropyl)-methylamino]-3-methylbenzonitrile (CID 107107039) is 2-[(2-hydroxy-2-methylpropyl)-methylamino]-3-methylbenzonitrile.
What is the SMILES notation for 2-[(2-hydroxy-2-methylpropyl)-methylamino]-3-methylbenzonitrile?
The canonical SMILES for 2-[(2-hydroxy-2-methylpropyl)-methylamino]-3-methylbenzonitrile is Cc1cccc(C#N)c1N(C)CC(C)(C)O.
What is the InChIKey of 2-[(2-hydroxy-2-methylpropyl)-methylamino]-3-methylbenzonitrile?
The InChIKey is FTXCNRQKUKPKOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O/c1-10-6-5-7-11(8-14)12(10)15(4)9-13(2,3)16/h5-7,16H,9H2,1-4H3.
What are the key properties of 2-[(2-hydroxy-2-methylpropyl)-methylamino]-3-methylbenzonitrile?
2-[(2-hydroxy-2-methylpropyl)-methylamino]-3-methylbenzonitrile has a molecular weight of 218.30 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-hydroxy-2-methylpropyl)-methylamino]-3-methylbenzonitrile is sourced from PubChem (CID 107107039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).