5-[[(2-hydroxy-3-methylbutyl)amino]methyl]-2-methoxybenzonitrile

C14H20N2O2 — CID 113243204

IUPAC5-[[(2-hydroxy-3-methylbutyl)amino]methyl]-2-methoxybenzonitrile
SMILESCOc1ccc(CNCC(O)C(C)C)cc1C#N
InChIInChI=1S/C14H20N2O2/c1-10(2)13(17)9-16-8-11-4-5-14(18-3)12(6-11)7-15/h4-6,10,13,16-17H,8-9H2,1-3H3
InChIKeySRUNBSJPRXVLDO-UHFFFAOYSA-N
MW248.33 g/mol
LogP1.67
Rot. Bonds6

About 5-[[(2-hydroxy-3-methylbutyl)amino]methyl]-2-methoxybenzonitrile

5-[[(2-hydroxy-3-methylbutyl)amino]methyl]-2-methoxybenzonitrile (PubChem CID 113243204) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 5-[[(2-hydroxy-3-methylbutyl)amino]methyl]-2-methoxybenzonitrile.

Molecular Properties

Compound Name5-[[(2-hydroxy-3-methylbutyl)amino]methyl]-2-methoxybenzonitrile
PubChem CID113243204
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name5-[[(2-hydroxy-3-methylbutyl)amino]methyl]-2-methoxybenzonitrile
SMILESCOc1ccc(CNCC(O)C(C)C)cc1C#N
InChIInChI=1S/C14H20N2O2/c1-10(2)13(17)9-16-8-11-4-5-14(18-3)12(6-11)7-15/h4-6,10,13,16-17H,8-9H2,1-3H3
InChIKeySRUNBSJPRXVLDO-UHFFFAOYSA-N
XLogP1.67
TPSA65.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[[(2-hydroxy-3-methylbutyl)amino]methyl]-2-methoxyphenol
CID 111421897
5-[(4-hydroxypentylamino)methyl]-2-methoxybenzonitrile
CID 107267897
5-[[[4-(hydroxymethyl)phenyl]methylamino]methyl]-2-methoxybenzonitrile
CID 107230018
5-[[2-[cyclopropyl(methyl)amino]propylamino]methyl]-2-methoxybenzonitrile
CID 103699184
5-[(2-bromoprop-2-enylamino)methyl]-2-methoxybenzonitrile
CID 115653368
5-[(4-hydroxybutylamino)methyl]-2-methoxybenzonitrile
CID 106840557
methyl (2S)-2-[(3-cyano-4-methoxyphenyl)methylamino]propanoate
CID 65341138
4-[[(2-cyclopropyl-2-hydroxyethyl)amino]methyl]-2-methoxybenzonitrile
CID 106787482
2-methoxy-5-[[2-(3-methylbutoxy)ethylamino]methyl]benzonitrile
CID 65340715
5-[[2-(dimethylamino)ethylamino]methyl]-2-methoxybenzonitrile
CID 65336385
3-[(3-cyano-4-methoxyphenyl)methylamino]propanamide
CID 65335970
5-[[[2-(hydroxymethyl)phenyl]methylamino]methyl]-2-methoxybenzonitrile
CID 111466492

Frequently Asked Questions

What is the IUPAC name of 5-[[(2-hydroxy-3-methylbutyl)amino]methyl]-2-methoxybenzonitrile?
The IUPAC name of 5-[[(2-hydroxy-3-methylbutyl)amino]methyl]-2-methoxybenzonitrile (CID 113243204) is 5-[[(2-hydroxy-3-methylbutyl)amino]methyl]-2-methoxybenzonitrile.
What is the SMILES notation for 5-[[(2-hydroxy-3-methylbutyl)amino]methyl]-2-methoxybenzonitrile?
The canonical SMILES for 5-[[(2-hydroxy-3-methylbutyl)amino]methyl]-2-methoxybenzonitrile is COc1ccc(CNCC(O)C(C)C)cc1C#N.
What is the InChIKey of 5-[[(2-hydroxy-3-methylbutyl)amino]methyl]-2-methoxybenzonitrile?
The InChIKey is SRUNBSJPRXVLDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-10(2)13(17)9-16-8-11-4-5-14(18-3)12(6-11)7-15/h4-6,10,13,16-17H,8-9H2,1-3H3.
What are the key properties of 5-[[(2-hydroxy-3-methylbutyl)amino]methyl]-2-methoxybenzonitrile?
5-[[(2-hydroxy-3-methylbutyl)amino]methyl]-2-methoxybenzonitrile has a molecular weight of 248.33 g/mol, XLogP of 1.67, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2-hydroxy-3-methylbutyl)amino]methyl]-2-methoxybenzonitrile is sourced from PubChem (CID 113243204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).