4-(dimethylamino)-1-(4-fluorophenyl)-1-[2-(hydroxymethyl)-4-isocyanophenyl]butan-1-ol

C20H23FN2O2 — CID 16655130

IUPAC4-(dimethylamino)-1-(4-fluorophenyl)-1-[2-(hydroxymethyl)-4-isocyanophenyl]butan-1-ol
SMILES[C-]#[N+]c1ccc(C(O)(CCCN(C)C)c2ccc(F)cc2)c(CO)c1
InChIInChI=1S/C20H23FN2O2/c1-22-18-9-10-19(15(13-18)14-24)20(25,11-4-12-23(2)3)16-5-7-17(21)8-6-16/h5-10,13,24-25H,4,11-12,14H2,2-3H3
InChIKeyKXMQCRAJAWTLFO-UHFFFAOYSA-N
MW342.41 g/mol
LogP3.45
Rot. Bonds7

About 4-(dimethylamino)-1-(4-fluorophenyl)-1-[2-(hydroxymethyl)-4-isocyanophenyl]butan-1-ol

4-(dimethylamino)-1-(4-fluorophenyl)-1-[2-(hydroxymethyl)-4-isocyanophenyl]butan-1-ol (PubChem CID 16655130) has the molecular formula C20H23FN2O2 and a molecular weight of 342.41 g/mol. Its IUPAC name is 4-(dimethylamino)-1-(4-fluorophenyl)-1-[2-(hydroxymethyl)-4-isocyanophenyl]butan-1-ol.

Molecular Properties

Compound Name4-(dimethylamino)-1-(4-fluorophenyl)-1-[2-(hydroxymethyl)-4-isocyanophenyl]butan-1-ol
PubChem CID16655130
Molecular FormulaC20H23FN2O2
Molecular Weight342.41 g/mol
Exact Mass342.17
IUPAC Name4-(dimethylamino)-1-(4-fluorophenyl)-1-[2-(hydroxymethyl)-4-isocyanophenyl]butan-1-ol
SMILES[C-]#[N+]c1ccc(C(O)(CCCN(C)C)c2ccc(F)cc2)c(CO)c1
InChIInChI=1S/C20H23FN2O2/c1-22-18-9-10-19(15(13-18)14-24)20(25,11-4-12-23(2)3)16-5-7-17(21)8-6-16/h5-10,13,24-25H,4,11-12,14H2,2-3H3
InChIKeyKXMQCRAJAWTLFO-UHFFFAOYSA-N
XLogP3.45
TPSA48.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.41
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-1-(4-fluorophenyl)-1-[2-(hydroxymethyl)-4-isocyanophenyl]butan-1-ol?
The IUPAC name of 4-(dimethylamino)-1-(4-fluorophenyl)-1-[2-(hydroxymethyl)-4-isocyanophenyl]butan-1-ol (CID 16655130) is 4-(dimethylamino)-1-(4-fluorophenyl)-1-[2-(hydroxymethyl)-4-isocyanophenyl]butan-1-ol.
What is the SMILES notation for 4-(dimethylamino)-1-(4-fluorophenyl)-1-[2-(hydroxymethyl)-4-isocyanophenyl]butan-1-ol?
The canonical SMILES for 4-(dimethylamino)-1-(4-fluorophenyl)-1-[2-(hydroxymethyl)-4-isocyanophenyl]butan-1-ol is [C-]#[N+]c1ccc(C(O)(CCCN(C)C)c2ccc(F)cc2)c(CO)c1.
What is the InChIKey of 4-(dimethylamino)-1-(4-fluorophenyl)-1-[2-(hydroxymethyl)-4-isocyanophenyl]butan-1-ol?
The InChIKey is KXMQCRAJAWTLFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN2O2/c1-22-18-9-10-19(15(13-18)14-24)20(25,11-4-12-23(2)3)16-5-7-17(21)8-6-16/h5-10,13,24-25H,4,11-12,14H2,2-3H3.
What are the key properties of 4-(dimethylamino)-1-(4-fluorophenyl)-1-[2-(hydroxymethyl)-4-isocyanophenyl]butan-1-ol?
4-(dimethylamino)-1-(4-fluorophenyl)-1-[2-(hydroxymethyl)-4-isocyanophenyl]butan-1-ol has a molecular weight of 342.41 g/mol, XLogP of 3.45, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-1-(4-fluorophenyl)-1-[2-(hydroxymethyl)-4-isocyanophenyl]butan-1-ol is sourced from PubChem (CID 16655130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).