3-[[ethyl-(1-hydroxy-2-methylpropan-2-yl)amino]methyl]-4-methoxybenzonitrile

C15H22N2O2 — CID 86797437

IUPAC3-[[ethyl-(1-hydroxy-2-methylpropan-2-yl)amino]methyl]-4-methoxybenzonitrile
SMILESCCN(Cc1cc(C#N)ccc1OC)C(C)(C)CO
InChIInChI=1S/C15H22N2O2/c1-5-17(15(2,3)11-18)10-13-8-12(9-16)6-7-14(13)19-4/h6-8,18H,5,10-11H2,1-4H3
InChIKeyXYEZFWNGGZIVSR-UHFFFAOYSA-N
MW262.35 g/mol
LogP2.16
Rot. Bonds6

About 3-[[ethyl-(1-hydroxy-2-methylpropan-2-yl)amino]methyl]-4-methoxybenzonitrile

3-[[ethyl-(1-hydroxy-2-methylpropan-2-yl)amino]methyl]-4-methoxybenzonitrile (PubChem CID 86797437) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is 3-[[ethyl-(1-hydroxy-2-methylpropan-2-yl)amino]methyl]-4-methoxybenzonitrile.

Molecular Properties

Compound Name3-[[ethyl-(1-hydroxy-2-methylpropan-2-yl)amino]methyl]-4-methoxybenzonitrile
PubChem CID86797437
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Name3-[[ethyl-(1-hydroxy-2-methylpropan-2-yl)amino]methyl]-4-methoxybenzonitrile
SMILESCCN(Cc1cc(C#N)ccc1OC)C(C)(C)CO
InChIInChI=1S/C15H22N2O2/c1-5-17(15(2,3)11-18)10-13-8-12(9-16)6-7-14(13)19-4/h6-8,18H,5,10-11H2,1-4H3
InChIKeyXYEZFWNGGZIVSR-UHFFFAOYSA-N
XLogP2.16
TPSA56.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-bromoethyl)-4-methoxybenzonitrile
CID 174578296
2-[(3-ethyl-4-methoxyphenyl)methyl-methylamino]-2-methylpropan-1-ol
CID 115133450
3-[(5-cyano-2-methoxyphenyl)methylamino]-2,2-dimethylpropanamide
CID 106276677
4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-3-methoxybenzonitrile
CID 104848351
3-[(2-cyclopropylpropan-2-ylamino)methyl]-4-methoxybenzonitrile
CID 113428864
3-[[1-(dimethylamino)propan-2-ylamino]methyl]-4-methoxybenzonitrile
CID 82937751
4-methoxy-3-[(2,3,3-trimethylbutylamino)methyl]benzonitrile
CID 83143462
3-[[4-(ethylaminomethyl)imidazol-1-yl]methyl]-4-methoxybenzonitrile
CID 106718872
3-[[[1-(2-hydroxyethyl)cyclopropyl]methylamino]methyl]-4-methoxybenzonitrile
CID 114756535
3-hydroxy-4-methoxybenzonitrile;methanol
CID 174363107
methoxyethane;4-methoxy-3-methylbenzonitrile
CID 142549662
(2R)-2-[(5-cyano-2-methoxyphenyl)methoxy]propanoic acid
CID 104875623

Frequently Asked Questions

What is the IUPAC name of 3-[[ethyl-(1-hydroxy-2-methylpropan-2-yl)amino]methyl]-4-methoxybenzonitrile?
The IUPAC name of 3-[[ethyl-(1-hydroxy-2-methylpropan-2-yl)amino]methyl]-4-methoxybenzonitrile (CID 86797437) is 3-[[ethyl-(1-hydroxy-2-methylpropan-2-yl)amino]methyl]-4-methoxybenzonitrile.
What is the SMILES notation for 3-[[ethyl-(1-hydroxy-2-methylpropan-2-yl)amino]methyl]-4-methoxybenzonitrile?
The canonical SMILES for 3-[[ethyl-(1-hydroxy-2-methylpropan-2-yl)amino]methyl]-4-methoxybenzonitrile is CCN(Cc1cc(C#N)ccc1OC)C(C)(C)CO.
What is the InChIKey of 3-[[ethyl-(1-hydroxy-2-methylpropan-2-yl)amino]methyl]-4-methoxybenzonitrile?
The InChIKey is XYEZFWNGGZIVSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2/c1-5-17(15(2,3)11-18)10-13-8-12(9-16)6-7-14(13)19-4/h6-8,18H,5,10-11H2,1-4H3.
What are the key properties of 3-[[ethyl-(1-hydroxy-2-methylpropan-2-yl)amino]methyl]-4-methoxybenzonitrile?
3-[[ethyl-(1-hydroxy-2-methylpropan-2-yl)amino]methyl]-4-methoxybenzonitrile has a molecular weight of 262.35 g/mol, XLogP of 2.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[ethyl-(1-hydroxy-2-methylpropan-2-yl)amino]methyl]-4-methoxybenzonitrile is sourced from PubChem (CID 86797437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).