2-[(1S)-2,2-dimethyl-1-phenylpropyl]-4-hydroxybenzonitrile

C18H19NO — CID 129394082

IUPAC2-[(1S)-2,2-dimethyl-1-phenylpropyl]-4-hydroxybenzonitrile
SMILESCC(C)(C)[C@@H](c1ccccc1)c1cc(O)ccc1C#N
InChIInChI=1S/C18H19NO/c1-18(2,3)17(13-7-5-4-6-8-13)16-11-15(20)10-9-14(16)12-19/h4-11,17,20H,1-3H3/t17-/m0/s1
InChIKeyRAIAWLGFTAFJET-KRWDZBQOSA-N
MW265.36 g/mol
LogP4.44
Rot. Bonds2

About 2-[(1S)-2,2-dimethyl-1-phenylpropyl]-4-hydroxybenzonitrile

2-[(1S)-2,2-dimethyl-1-phenylpropyl]-4-hydroxybenzonitrile (PubChem CID 129394082) has the molecular formula C18H19NO and a molecular weight of 265.36 g/mol. Its IUPAC name is 2-[(1S)-2,2-dimethyl-1-phenylpropyl]-4-hydroxybenzonitrile.

Molecular Properties

Compound Name2-[(1S)-2,2-dimethyl-1-phenylpropyl]-4-hydroxybenzonitrile
PubChem CID129394082
Molecular FormulaC18H19NO
Molecular Weight265.36 g/mol
Exact Mass265.15
IUPAC Name2-[(1S)-2,2-dimethyl-1-phenylpropyl]-4-hydroxybenzonitrile
SMILESCC(C)(C)[C@@H](c1ccccc1)c1cc(O)ccc1C#N
InChIInChI=1S/C18H19NO/c1-18(2,3)17(13-7-5-4-6-8-13)16-11-15(20)10-9-14(16)12-19/h4-11,17,20H,1-3H3/t17-/m0/s1
InChIKeyRAIAWLGFTAFJET-KRWDZBQOSA-N
XLogP4.44
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(1S)-2,2-dimethyl-1-phenylpropyl]-4-methoxybenzonitrile
CID 129394344
2-[(1S)-1-aminopropyl]-4-hydroxybenzonitrile
CID 130642076
4-hydroxy-2-phenylbenzonitrile
CID 66882443
4-[1-(4-hydroxyphenyl)-2,2-dimethylpropyl]phenol
CID 15597034
4-(2,2-dimethyl-1-phenylpropyl)-2-(1-hydroxy-2-methylpropan-2-yl)naphthalen-1-ol
CID 139326633
2-tert-butyl-6-(2,2-dimethyl-1-phenylpropyl)-4-[2-[3-[2-(4-hydroxyphenyl)propan-2-yl]phenyl]propan-2-yl]phenol
CID 139528366
2,4-dihydroxybenzonitrile
CID 3017520
2-[2,2-dimethyl-1-(3-phenoxyphenyl)propyl]-4-(4-hydroxyphenoxy)phenol
CID 139386945
2-(2-hydroxypropan-2-yl)benzonitrile
CID 67754511
2-[(2,5-dihydroxyphenyl)-phenylmethyl]benzene-1,4-diol
CID 23019022
2-[1-(3-hydroxyphenyl)-2,2-dimethylpropyl]propanedinitrile
CID 10680869
4-hydroxy-2-[2-(hydroxymethyl)phenyl]sulfanylbenzonitrile
CID 70411126

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-2,2-dimethyl-1-phenylpropyl]-4-hydroxybenzonitrile?
The IUPAC name of 2-[(1S)-2,2-dimethyl-1-phenylpropyl]-4-hydroxybenzonitrile (CID 129394082) is 2-[(1S)-2,2-dimethyl-1-phenylpropyl]-4-hydroxybenzonitrile.
What is the SMILES notation for 2-[(1S)-2,2-dimethyl-1-phenylpropyl]-4-hydroxybenzonitrile?
The canonical SMILES for 2-[(1S)-2,2-dimethyl-1-phenylpropyl]-4-hydroxybenzonitrile is CC(C)(C)[C@@H](c1ccccc1)c1cc(O)ccc1C#N.
What is the InChIKey of 2-[(1S)-2,2-dimethyl-1-phenylpropyl]-4-hydroxybenzonitrile?
The InChIKey is RAIAWLGFTAFJET-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H19NO/c1-18(2,3)17(13-7-5-4-6-8-13)16-11-15(20)10-9-14(16)12-19/h4-11,17,20H,1-3H3/t17-/m0/s1.
What are the key properties of 2-[(1S)-2,2-dimethyl-1-phenylpropyl]-4-hydroxybenzonitrile?
2-[(1S)-2,2-dimethyl-1-phenylpropyl]-4-hydroxybenzonitrile has a molecular weight of 265.36 g/mol, XLogP of 4.44, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-2,2-dimethyl-1-phenylpropyl]-4-hydroxybenzonitrile is sourced from PubChem (CID 129394082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).