2-[(2-ethyl-4-hydroxybutyl)amino]-4-methoxybenzonitrile

C14H20N2O2 — CID 81306719

IUPAC2-[(2-ethyl-4-hydroxybutyl)amino]-4-methoxybenzonitrile
SMILESCCC(CCO)CNc1cc(OC)ccc1C#N
InChIInChI=1S/C14H20N2O2/c1-3-11(6-7-17)10-16-14-8-13(18-2)5-4-12(14)9-15/h4-5,8,11,16-17H,3,6-7,10H2,1-2H3
InChIKeyCCXJROSPQDTKAY-UHFFFAOYSA-N
MW248.33 g/mol
LogP2.39
Rot. Bonds7

About 2-[(2-ethyl-4-hydroxybutyl)amino]-4-methoxybenzonitrile

2-[(2-ethyl-4-hydroxybutyl)amino]-4-methoxybenzonitrile (PubChem CID 81306719) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 2-[(2-ethyl-4-hydroxybutyl)amino]-4-methoxybenzonitrile.

Molecular Properties

Compound Name2-[(2-ethyl-4-hydroxybutyl)amino]-4-methoxybenzonitrile
PubChem CID81306719
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name2-[(2-ethyl-4-hydroxybutyl)amino]-4-methoxybenzonitrile
SMILESCCC(CCO)CNc1cc(OC)ccc1C#N
InChIInChI=1S/C14H20N2O2/c1-3-11(6-7-17)10-16-14-8-13(18-2)5-4-12(14)9-15/h4-5,8,11,16-17H,3,6-7,10H2,1-2H3
InChIKeyCCXJROSPQDTKAY-UHFFFAOYSA-N
XLogP2.39
TPSA65.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-hydroxy-2-methylbutyl)amino]-4-methoxybenzonitrile
CID 81306634
2-(ethylamino)-4-methoxybenzonitrile
CID 14388672
6-(2-cyano-5-methoxyanilino)-4-ethylhexanoic acid
CID 81296744
3-(2-cyano-5-methoxyanilino)-2-methylpropanoic acid
CID 81299735
4-methoxy-2-[[2-methyl-3-(methylamino)propyl]amino]benzonitrile
CID 113282602
4-bromo-2-[2-(2-hydroxyethyl)pentylamino]benzonitrile
CID 106115782
3-[(2-amino-5-methoxyanilino)methyl]hexan-1-ol
CID 114145219
2-[(2-hydroxy-2-methylpropyl)amino]-4-methoxybenzonitrile
CID 81303362
2-[(5-hydroxy-2,2-dimethylpentyl)amino]-4-methoxybenzonitrile
CID 106145010
2-[2-(2-hydroxypropylamino)ethylamino]-4-methoxybenzonitrile
CID 104594310
2-(1-hydroxypropan-2-ylamino)-4-methoxybenzonitrile
CID 81305599
4-methoxy-2-(2-methoxyethylamino)benzonitrile
CID 81298922

Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethyl-4-hydroxybutyl)amino]-4-methoxybenzonitrile?
The IUPAC name of 2-[(2-ethyl-4-hydroxybutyl)amino]-4-methoxybenzonitrile (CID 81306719) is 2-[(2-ethyl-4-hydroxybutyl)amino]-4-methoxybenzonitrile.
What is the SMILES notation for 2-[(2-ethyl-4-hydroxybutyl)amino]-4-methoxybenzonitrile?
The canonical SMILES for 2-[(2-ethyl-4-hydroxybutyl)amino]-4-methoxybenzonitrile is CCC(CCO)CNc1cc(OC)ccc1C#N.
What is the InChIKey of 2-[(2-ethyl-4-hydroxybutyl)amino]-4-methoxybenzonitrile?
The InChIKey is CCXJROSPQDTKAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-3-11(6-7-17)10-16-14-8-13(18-2)5-4-12(14)9-15/h4-5,8,11,16-17H,3,6-7,10H2,1-2H3.
What are the key properties of 2-[(2-ethyl-4-hydroxybutyl)amino]-4-methoxybenzonitrile?
2-[(2-ethyl-4-hydroxybutyl)amino]-4-methoxybenzonitrile has a molecular weight of 248.33 g/mol, XLogP of 2.39, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethyl-4-hydroxybutyl)amino]-4-methoxybenzonitrile is sourced from PubChem (CID 81306719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).