4-[[(2-hydroxy-4-methoxy-2-methylbutyl)amino]methyl]-3-methylbenzonitrile

C15H22N2O2 — CID 106253911

IUPAC4-[[(2-hydroxy-4-methoxy-2-methylbutyl)amino]methyl]-3-methylbenzonitrile
SMILESCOCCC(C)(O)CNCc1ccc(C#N)cc1C
InChIInChI=1S/C15H22N2O2/c1-12-8-13(9-16)4-5-14(12)10-17-11-15(2,18)6-7-19-3/h4-5,8,17-18H,6-7,10-11H2,1-3H3
InChIKeyFCOFLFBJNUCDOU-UHFFFAOYSA-N
MW262.35 g/mol
LogP1.74
Rot. Bonds7

About 4-[[(2-hydroxy-4-methoxy-2-methylbutyl)amino]methyl]-3-methylbenzonitrile

4-[[(2-hydroxy-4-methoxy-2-methylbutyl)amino]methyl]-3-methylbenzonitrile (PubChem CID 106253911) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is 4-[[(2-hydroxy-4-methoxy-2-methylbutyl)amino]methyl]-3-methylbenzonitrile.

Molecular Properties

Compound Name4-[[(2-hydroxy-4-methoxy-2-methylbutyl)amino]methyl]-3-methylbenzonitrile
PubChem CID106253911
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Name4-[[(2-hydroxy-4-methoxy-2-methylbutyl)amino]methyl]-3-methylbenzonitrile
SMILESCOCCC(C)(O)CNCc1ccc(C#N)cc1C
InChIInChI=1S/C15H22N2O2/c1-12-8-13(9-16)4-5-14(12)10-17-11-15(2,18)6-7-19-3/h4-5,8,17-18H,6-7,10-11H2,1-3H3
InChIKeyFCOFLFBJNUCDOU-UHFFFAOYSA-N
XLogP1.74
TPSA65.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[[2-ethyl-2-(hydroxymethyl)butyl]amino]methyl]-3-methylbenzonitrile
CID 106255686
1-(4-cyanophenyl)-N-(2-hydroxy-4-methoxy-2-methylbutyl)methanesulfonamide
CID 106252836
1-[(2-fluoro-4-methoxyphenyl)methylamino]-4-methoxy-2-methylbutan-2-ol
CID 106254304
1-[(2,5-difluorophenyl)methylamino]-4-methoxy-2-methylbutan-2-ol
CID 113237042
2-[4-[[(2-hydroxy-4-methoxy-2-methylbutyl)amino]methyl]phenoxy]acetonitrile
CID 106249817
3-methyl-4-[(4,4,4-trifluorobutylamino)methyl]benzonitrile
CID 114480624
1-[(2-bromo-5-chlorophenyl)methylamino]-4-methoxy-2-methylbutan-2-ol
CID 113244921
4-[(2-aminoethylamino)methyl]-3-methylbenzonitrile
CID 114480201
4-(butylaminomethyl)-3-methylbenzonitrile
CID 114479615
3-fluoro-4-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]benzonitrile
CID 113278201
4-methoxy-2-methyl-1-[(2-methylpyrimidin-4-yl)methylamino]butan-2-ol
CID 114164015
4-[(1-hydroxypropan-2-ylamino)methyl]-3-methylbenzonitrile
CID 114479854

Frequently Asked Questions

What is the IUPAC name of 4-[[(2-hydroxy-4-methoxy-2-methylbutyl)amino]methyl]-3-methylbenzonitrile?
The IUPAC name of 4-[[(2-hydroxy-4-methoxy-2-methylbutyl)amino]methyl]-3-methylbenzonitrile (CID 106253911) is 4-[[(2-hydroxy-4-methoxy-2-methylbutyl)amino]methyl]-3-methylbenzonitrile.
What is the SMILES notation for 4-[[(2-hydroxy-4-methoxy-2-methylbutyl)amino]methyl]-3-methylbenzonitrile?
The canonical SMILES for 4-[[(2-hydroxy-4-methoxy-2-methylbutyl)amino]methyl]-3-methylbenzonitrile is COCCC(C)(O)CNCc1ccc(C#N)cc1C.
What is the InChIKey of 4-[[(2-hydroxy-4-methoxy-2-methylbutyl)amino]methyl]-3-methylbenzonitrile?
The InChIKey is FCOFLFBJNUCDOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2/c1-12-8-13(9-16)4-5-14(12)10-17-11-15(2,18)6-7-19-3/h4-5,8,17-18H,6-7,10-11H2,1-3H3.
What are the key properties of 4-[[(2-hydroxy-4-methoxy-2-methylbutyl)amino]methyl]-3-methylbenzonitrile?
4-[[(2-hydroxy-4-methoxy-2-methylbutyl)amino]methyl]-3-methylbenzonitrile has a molecular weight of 262.35 g/mol, XLogP of 1.74, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2-hydroxy-4-methoxy-2-methylbutyl)amino]methyl]-3-methylbenzonitrile is sourced from PubChem (CID 106253911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).