3-[1-hydroxy-2-[1-(4-methylphenyl)propan-2-ylamino]ethyl]benzonitrile

C19H22N2O — CID 44522684

IUPAC3-[1-hydroxy-2-[1-(4-methylphenyl)propan-2-ylamino]ethyl]benzonitrile
SMILESCc1ccc(CC(C)NCC(O)c2cccc(C#N)c2)cc1
InChIInChI=1S/C19H22N2O/c1-14-6-8-16(9-7-14)10-15(2)21-13-19(22)18-5-3-4-17(11-18)12-20/h3-9,11,15,19,21-22H,10,13H2,1-2H3
InChIKeyNNXOJWKUNVHHHV-UHFFFAOYSA-N
MW294.40 g/mol
LogP3.12
Rot. Bonds6

About 3-[1-hydroxy-2-[1-(4-methylphenyl)propan-2-ylamino]ethyl]benzonitrile

3-[1-hydroxy-2-[1-(4-methylphenyl)propan-2-ylamino]ethyl]benzonitrile (PubChem CID 44522684) has the molecular formula C19H22N2O and a molecular weight of 294.40 g/mol. Its IUPAC name is 3-[1-hydroxy-2-[1-(4-methylphenyl)propan-2-ylamino]ethyl]benzonitrile.

Molecular Properties

Compound Name3-[1-hydroxy-2-[1-(4-methylphenyl)propan-2-ylamino]ethyl]benzonitrile
PubChem CID44522684
Molecular FormulaC19H22N2O
Molecular Weight294.40 g/mol
Exact Mass294.17
IUPAC Name3-[1-hydroxy-2-[1-(4-methylphenyl)propan-2-ylamino]ethyl]benzonitrile
SMILESCc1ccc(CC(C)NCC(O)c2cccc(C#N)c2)cc1
InChIInChI=1S/C19H22N2O/c1-14-6-8-16(9-7-14)10-15(2)21-13-19(22)18-5-3-4-17(11-18)12-20/h3-9,11,15,19,21-22H,10,13H2,1-2H3
InChIKeyNNXOJWKUNVHHHV-UHFFFAOYSA-N
XLogP3.12
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[1-hydroxy-2-[1-(4-methylphenyl)propan-2-ylamino]ethyl]benzonitrile?
The IUPAC name of 3-[1-hydroxy-2-[1-(4-methylphenyl)propan-2-ylamino]ethyl]benzonitrile (CID 44522684) is 3-[1-hydroxy-2-[1-(4-methylphenyl)propan-2-ylamino]ethyl]benzonitrile.
What is the SMILES notation for 3-[1-hydroxy-2-[1-(4-methylphenyl)propan-2-ylamino]ethyl]benzonitrile?
The canonical SMILES for 3-[1-hydroxy-2-[1-(4-methylphenyl)propan-2-ylamino]ethyl]benzonitrile is Cc1ccc(CC(C)NCC(O)c2cccc(C#N)c2)cc1.
What is the InChIKey of 3-[1-hydroxy-2-[1-(4-methylphenyl)propan-2-ylamino]ethyl]benzonitrile?
The InChIKey is NNXOJWKUNVHHHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O/c1-14-6-8-16(9-7-14)10-15(2)21-13-19(22)18-5-3-4-17(11-18)12-20/h3-9,11,15,19,21-22H,10,13H2,1-2H3.
What are the key properties of 3-[1-hydroxy-2-[1-(4-methylphenyl)propan-2-ylamino]ethyl]benzonitrile?
3-[1-hydroxy-2-[1-(4-methylphenyl)propan-2-ylamino]ethyl]benzonitrile has a molecular weight of 294.40 g/mol, XLogP of 3.12, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-hydroxy-2-[1-(4-methylphenyl)propan-2-ylamino]ethyl]benzonitrile is sourced from PubChem (CID 44522684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).