4-[4-(dimethylamino)phenyl]-3,4-dihydroxybutanenitrile

C12H16N2O2 — CID 171901028

IUPAC4-[4-(dimethylamino)phenyl]-3,4-dihydroxybutanenitrile
SMILESCN(C)c1ccc(C(O)C(O)CC#N)cc1
InChIInChI=1S/C12H16N2O2/c1-14(2)10-5-3-9(4-6-10)12(16)11(15)7-8-13/h3-6,11-12,15-16H,7H2,1-2H3
InChIKeyHPEKJJQFWSYOBN-UHFFFAOYSA-N
MW220.27 g/mol
LogP1.06
Rot. Bonds4

About 4-[4-(dimethylamino)phenyl]-3,4-dihydroxybutanenitrile

4-[4-(dimethylamino)phenyl]-3,4-dihydroxybutanenitrile (PubChem CID 171901028) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is 4-[4-(dimethylamino)phenyl]-3,4-dihydroxybutanenitrile.

Molecular Properties

Compound Name4-[4-(dimethylamino)phenyl]-3,4-dihydroxybutanenitrile
PubChem CID171901028
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Name4-[4-(dimethylamino)phenyl]-3,4-dihydroxybutanenitrile
SMILESCN(C)c1ccc(C(O)C(O)CC#N)cc1
InChIInChI=1S/C12H16N2O2/c1-14(2)10-5-3-9(4-6-10)12(16)11(15)7-8-13/h3-6,11-12,15-16H,7H2,1-2H3
InChIKeyHPEKJJQFWSYOBN-UHFFFAOYSA-N
XLogP1.06
TPSA67.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-amino-3-[4-(dimethylamino)phenyl]propanenitrile
CID 95436537
4-[4-[2-(dimethylamino)ethoxy]phenyl]-3,4-dihydroxybutanenitrile
CID 171901898
methyl 4-(3-cyano-1,2-dihydroxypropyl)benzoate
CID 171901251
4-[4-(4-aminophenoxy)phenyl]-3,4-dihydroxybutanenitrile
CID 171901985
4-(4-bromo-3-methylphenyl)-3,4-dihydroxybutanenitrile
CID 171902029
4-[4-(2-aminoacetyl)phenyl]-3,4-dihydroxybutanenitrile
CID 171901455
3,4-dihydroxy-4-naphthalen-2-ylbutanenitrile
CID 171901152
2,2-bis[4-(dimethylamino)phenyl]acetonitrile
CID 12561421
3,4-dihydroxy-4-(3-methoxy-4-methylphenyl)butanenitrile
CID 171900901
3,4-dihydroxy-4-[4-(2H-tetrazol-5-yl)phenyl]butanenitrile
CID 171901714
4-(3-acetyl-4-hydroxyphenyl)-3,4-dihydroxybutanenitrile
CID 171901250
3,4-dihydroxy-4-(7-hydroxynaphthalen-2-yl)butanenitrile
CID 171901708

Frequently Asked Questions

What is the IUPAC name of 4-[4-(dimethylamino)phenyl]-3,4-dihydroxybutanenitrile?
The IUPAC name of 4-[4-(dimethylamino)phenyl]-3,4-dihydroxybutanenitrile (CID 171901028) is 4-[4-(dimethylamino)phenyl]-3,4-dihydroxybutanenitrile.
What is the SMILES notation for 4-[4-(dimethylamino)phenyl]-3,4-dihydroxybutanenitrile?
The canonical SMILES for 4-[4-(dimethylamino)phenyl]-3,4-dihydroxybutanenitrile is CN(C)c1ccc(C(O)C(O)CC#N)cc1.
What is the InChIKey of 4-[4-(dimethylamino)phenyl]-3,4-dihydroxybutanenitrile?
The InChIKey is HPEKJJQFWSYOBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2/c1-14(2)10-5-3-9(4-6-10)12(16)11(15)7-8-13/h3-6,11-12,15-16H,7H2,1-2H3.
What are the key properties of 4-[4-(dimethylamino)phenyl]-3,4-dihydroxybutanenitrile?
4-[4-(dimethylamino)phenyl]-3,4-dihydroxybutanenitrile has a molecular weight of 220.27 g/mol, XLogP of 1.06, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(dimethylamino)phenyl]-3,4-dihydroxybutanenitrile is sourced from PubChem (CID 171901028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).