2-(dihydroxymethyl)-2,4-diphenylpentanedinitrile

C18H16N2O2 — CID 175057882

IUPAC2-(dihydroxymethyl)-2,4-diphenylpentanedinitrile
SMILESN#CC(CC(C#N)(c1ccccc1)C(O)O)c1ccccc1
InChIInChI=1S/C18H16N2O2/c19-12-15(14-7-3-1-4-8-14)11-18(13-20,17(21)22)16-9-5-2-6-10-16/h1-10,15,17,21-22H,11H2
InChIKeyHZHUCHTXKAKYBB-UHFFFAOYSA-N
MW292.34 g/mol
LogP2.46
Rot. Bonds5

About 2-(dihydroxymethyl)-2,4-diphenylpentanedinitrile

2-(dihydroxymethyl)-2,4-diphenylpentanedinitrile (PubChem CID 175057882) has the molecular formula C18H16N2O2 and a molecular weight of 292.34 g/mol. Its IUPAC name is 2-(dihydroxymethyl)-2,4-diphenylpentanedinitrile.

Molecular Properties

Compound Name2-(dihydroxymethyl)-2,4-diphenylpentanedinitrile
PubChem CID175057882
Molecular FormulaC18H16N2O2
Molecular Weight292.34 g/mol
Exact Mass292.12
IUPAC Name2-(dihydroxymethyl)-2,4-diphenylpentanedinitrile
SMILESN#CC(CC(C#N)(c1ccccc1)C(O)O)c1ccccc1
InChIInChI=1S/C18H16N2O2/c19-12-15(14-7-3-1-4-8-14)11-18(13-20,17(21)22)16-9-5-2-6-10-16/h1-10,15,17,21-22H,11H2
InChIKeyHZHUCHTXKAKYBB-UHFFFAOYSA-N
XLogP2.46
TPSA88.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-hydroxy-2-phenylpropanenitrile
CID 11008065
ethane;2-phenylbutanenitrile
CID 91343198
(2-cyano-2-phenylethyl) prop-2-enoate
CID 67546992
2-phenylpent-4-ynenitrile
CID 121216433
4-bromo-2-phenylbutanenitrile
CID 21424265
3-(3-hydroxybutan-2-ylsulfanyl)-2-phenylpropanenitrile
CID 107770628
3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-phenylpropanenitrile
CID 114009204
1-ethylsulfonylethane;2-phenylbutanenitrile
CID 174853089
(2R,5R)-5,6-dihydroxy-2-phenyl-2-propan-2-ylhexanenitrile
CID 10800518
4-(2-cyano-2-phenylethyl)benzoic acid
CID 82139669
4-oxo-2-phenyl-4-[3-(trifluoromethyl)phenyl]butanenitrile
CID 154093676
3-(1,3-dihydroxypropan-2-ylamino)-2-phenylpropanenitrile
CID 65313203

Frequently Asked Questions

What is the IUPAC name of 2-(dihydroxymethyl)-2,4-diphenylpentanedinitrile?
The IUPAC name of 2-(dihydroxymethyl)-2,4-diphenylpentanedinitrile (CID 175057882) is 2-(dihydroxymethyl)-2,4-diphenylpentanedinitrile.
What is the SMILES notation for 2-(dihydroxymethyl)-2,4-diphenylpentanedinitrile?
The canonical SMILES for 2-(dihydroxymethyl)-2,4-diphenylpentanedinitrile is N#CC(CC(C#N)(c1ccccc1)C(O)O)c1ccccc1.
What is the InChIKey of 2-(dihydroxymethyl)-2,4-diphenylpentanedinitrile?
The InChIKey is HZHUCHTXKAKYBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O2/c19-12-15(14-7-3-1-4-8-14)11-18(13-20,17(21)22)16-9-5-2-6-10-16/h1-10,15,17,21-22H,11H2.
What are the key properties of 2-(dihydroxymethyl)-2,4-diphenylpentanedinitrile?
2-(dihydroxymethyl)-2,4-diphenylpentanedinitrile has a molecular weight of 292.34 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dihydroxymethyl)-2,4-diphenylpentanedinitrile is sourced from PubChem (CID 175057882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).