3-[[2-hydroxy-2-(4-methoxyphenyl)ethyl]amino]-4-methylbenzonitrile

C17H18N2O2 — CID 62104480

IUPAC3-[[2-hydroxy-2-(4-methoxyphenyl)ethyl]amino]-4-methylbenzonitrile
SMILESCOc1ccc(C(O)CNc2cc(C#N)ccc2C)cc1
InChIInChI=1S/C17H18N2O2/c1-12-3-4-13(10-18)9-16(12)19-11-17(20)14-5-7-15(21-2)8-6-14/h3-9,17,19-20H,11H2,1-2H3
InChIKeyRVEWSRZWGYMRRJ-UHFFFAOYSA-N
MW282.34 g/mol
LogP3.02
Rot. Bonds5

About 3-[[2-hydroxy-2-(4-methoxyphenyl)ethyl]amino]-4-methylbenzonitrile

3-[[2-hydroxy-2-(4-methoxyphenyl)ethyl]amino]-4-methylbenzonitrile (PubChem CID 62104480) has the molecular formula C17H18N2O2 and a molecular weight of 282.34 g/mol. Its IUPAC name is 3-[[2-hydroxy-2-(4-methoxyphenyl)ethyl]amino]-4-methylbenzonitrile.

Molecular Properties

Compound Name3-[[2-hydroxy-2-(4-methoxyphenyl)ethyl]amino]-4-methylbenzonitrile
PubChem CID62104480
Molecular FormulaC17H18N2O2
Molecular Weight282.34 g/mol
Exact Mass282.14
IUPAC Name3-[[2-hydroxy-2-(4-methoxyphenyl)ethyl]amino]-4-methylbenzonitrile
SMILESCOc1ccc(C(O)CNc2cc(C#N)ccc2C)cc1
InChIInChI=1S/C17H18N2O2/c1-12-3-4-13(10-18)9-16(12)19-11-17(20)14-5-7-15(21-2)8-6-14/h3-9,17,19-20H,11H2,1-2H3
InChIKeyRVEWSRZWGYMRRJ-UHFFFAOYSA-N
XLogP3.02
TPSA65.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-fluoro-4-[[2-hydroxy-2-(4-methoxyphenyl)ethyl]amino]benzonitrile
CID 78916072
3-[[2-(3,4-difluorophenyl)-2-hydroxyethyl]amino]-4-methylbenzonitrile
CID 62104481
3-[(4-methoxyphenyl)methylamino]-4-methylbenzonitrile
CID 62103150
3-[[2-(3-bromophenyl)-2-hydroxyethyl]amino]-4-methylbenzonitrile
CID 62103746
2-(4-bromo-2-methylanilino)-1-(4-methoxyphenyl)ethanol
CID 60896340
3-[(3-hydroxy-2-methylpropyl)amino]-4-methylbenzonitrile
CID 115872017
2-(2-chloro-5-methylanilino)-1-(4-methoxyphenyl)ethanol
CID 107634665
3-[(2-bromo-5-methoxyphenyl)methylamino]-4-methylbenzonitrile
CID 65323502
4-[2-(3-bromo-4-methylanilino)-1-hydroxyethyl]benzonitrile
CID 63334074
2-amino-3-(5-cyano-2-methylanilino)propanoic acid
CID 103248485
3-(ethylamino)-4-methylbenzonitrile
CID 62105760
3-[[3-(cyclopropylmethoxy)-2-hydroxypropyl]amino]-4-methylbenzonitrile
CID 62103379

Frequently Asked Questions

What is the IUPAC name of 3-[[2-hydroxy-2-(4-methoxyphenyl)ethyl]amino]-4-methylbenzonitrile?
The IUPAC name of 3-[[2-hydroxy-2-(4-methoxyphenyl)ethyl]amino]-4-methylbenzonitrile (CID 62104480) is 3-[[2-hydroxy-2-(4-methoxyphenyl)ethyl]amino]-4-methylbenzonitrile.
What is the SMILES notation for 3-[[2-hydroxy-2-(4-methoxyphenyl)ethyl]amino]-4-methylbenzonitrile?
The canonical SMILES for 3-[[2-hydroxy-2-(4-methoxyphenyl)ethyl]amino]-4-methylbenzonitrile is COc1ccc(C(O)CNc2cc(C#N)ccc2C)cc1.
What is the InChIKey of 3-[[2-hydroxy-2-(4-methoxyphenyl)ethyl]amino]-4-methylbenzonitrile?
The InChIKey is RVEWSRZWGYMRRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2/c1-12-3-4-13(10-18)9-16(12)19-11-17(20)14-5-7-15(21-2)8-6-14/h3-9,17,19-20H,11H2,1-2H3.
What are the key properties of 3-[[2-hydroxy-2-(4-methoxyphenyl)ethyl]amino]-4-methylbenzonitrile?
3-[[2-hydroxy-2-(4-methoxyphenyl)ethyl]amino]-4-methylbenzonitrile has a molecular weight of 282.34 g/mol, XLogP of 3.02, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-hydroxy-2-(4-methoxyphenyl)ethyl]amino]-4-methylbenzonitrile is sourced from PubChem (CID 62104480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).