2-[(4-hydroxy-2-methylbutyl)amino]-4-methoxybenzonitrile

C13H18N2O2 — CID 81306634

IUPAC2-[(4-hydroxy-2-methylbutyl)amino]-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)c(NCC(C)CCO)c1
InChIInChI=1S/C13H18N2O2/c1-10(5-6-16)9-15-13-7-12(17-2)4-3-11(13)8-14/h3-4,7,10,15-16H,5-6,9H2,1-2H3
InChIKeyXULGUOGKLMIBAD-UHFFFAOYSA-N
MW234.30 g/mol
LogP2.00
Rot. Bonds6

About 2-[(4-hydroxy-2-methylbutyl)amino]-4-methoxybenzonitrile

2-[(4-hydroxy-2-methylbutyl)amino]-4-methoxybenzonitrile (PubChem CID 81306634) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 2-[(4-hydroxy-2-methylbutyl)amino]-4-methoxybenzonitrile.

Molecular Properties

Compound Name2-[(4-hydroxy-2-methylbutyl)amino]-4-methoxybenzonitrile
PubChem CID81306634
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name2-[(4-hydroxy-2-methylbutyl)amino]-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)c(NCC(C)CCO)c1
InChIInChI=1S/C13H18N2O2/c1-10(5-6-16)9-15-13-7-12(17-2)4-3-11(13)8-14/h3-4,7,10,15-16H,5-6,9H2,1-2H3
InChIKeyXULGUOGKLMIBAD-UHFFFAOYSA-N
XLogP2.00
TPSA65.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-ethyl-4-hydroxybutyl)amino]-4-methoxybenzonitrile
CID 81306719
4-methoxy-2-[[2-methyl-3-(methylamino)propyl]amino]benzonitrile
CID 113282602
3-(2-cyano-5-methoxyanilino)-2-methylpropanoic acid
CID 81299735
2-(ethylamino)-4-methoxybenzonitrile
CID 14388672
2-[2-(2-hydroxypropylamino)ethylamino]-4-methoxybenzonitrile
CID 104594310
2-(1-hydroxypropan-2-ylamino)-4-methoxybenzonitrile
CID 81305599
2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-4-methoxybenzonitrile
CID 106158985
2-[(2-hydroxy-2-methylpropyl)amino]-4-methoxybenzonitrile
CID 81303362
4-methoxy-2-(2-piperidin-1-ylpropylamino)benzonitrile
CID 81299428
4-(4-methoxy-2-nitroanilino)-3-methylbutan-1-ol
CID 66107109
2-[(5-hydroxy-2,2-dimethylpentyl)amino]-4-methoxybenzonitrile
CID 106145010
4-methoxy-2-(2-methoxyethylamino)benzonitrile
CID 81298922

Frequently Asked Questions

What is the IUPAC name of 2-[(4-hydroxy-2-methylbutyl)amino]-4-methoxybenzonitrile?
The IUPAC name of 2-[(4-hydroxy-2-methylbutyl)amino]-4-methoxybenzonitrile (CID 81306634) is 2-[(4-hydroxy-2-methylbutyl)amino]-4-methoxybenzonitrile.
What is the SMILES notation for 2-[(4-hydroxy-2-methylbutyl)amino]-4-methoxybenzonitrile?
The canonical SMILES for 2-[(4-hydroxy-2-methylbutyl)amino]-4-methoxybenzonitrile is COc1ccc(C#N)c(NCC(C)CCO)c1.
What is the InChIKey of 2-[(4-hydroxy-2-methylbutyl)amino]-4-methoxybenzonitrile?
The InChIKey is XULGUOGKLMIBAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-10(5-6-16)9-15-13-7-12(17-2)4-3-11(13)8-14/h3-4,7,10,15-16H,5-6,9H2,1-2H3.
What are the key properties of 2-[(4-hydroxy-2-methylbutyl)amino]-4-methoxybenzonitrile?
2-[(4-hydroxy-2-methylbutyl)amino]-4-methoxybenzonitrile has a molecular weight of 234.30 g/mol, XLogP of 2.00, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-hydroxy-2-methylbutyl)amino]-4-methoxybenzonitrile is sourced from PubChem (CID 81306634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).