4-(dimethylamino)-1-(2-ethyl-4-isocyanophenyl)-1-(4-fluorophenyl)butan-1-ol

C21H25FN2O — CID 58833747

IUPAC4-(dimethylamino)-1-(2-ethyl-4-isocyanophenyl)-1-(4-fluorophenyl)butan-1-ol
SMILES[C-]#[N+]c1ccc(C(O)(CCCN(C)C)c2ccc(F)cc2)c(CC)c1
InChIInChI=1S/C21H25FN2O/c1-5-16-15-19(23-2)11-12-20(16)21(25,13-6-14-24(3)4)17-7-9-18(22)10-8-17/h7-12,15,25H,5-6,13-14H2,1,3-4H3
InChIKeyJKORLGUXRNPXQE-UHFFFAOYSA-N
MW340.44 g/mol
LogP4.52
Rot. Bonds7

About 4-(dimethylamino)-1-(2-ethyl-4-isocyanophenyl)-1-(4-fluorophenyl)butan-1-ol

4-(dimethylamino)-1-(2-ethyl-4-isocyanophenyl)-1-(4-fluorophenyl)butan-1-ol (PubChem CID 58833747) has the molecular formula C21H25FN2O and a molecular weight of 340.44 g/mol. Its IUPAC name is 4-(dimethylamino)-1-(2-ethyl-4-isocyanophenyl)-1-(4-fluorophenyl)butan-1-ol.

Molecular Properties

Compound Name4-(dimethylamino)-1-(2-ethyl-4-isocyanophenyl)-1-(4-fluorophenyl)butan-1-ol
PubChem CID58833747
Molecular FormulaC21H25FN2O
Molecular Weight340.44 g/mol
Exact Mass340.20
IUPAC Name4-(dimethylamino)-1-(2-ethyl-4-isocyanophenyl)-1-(4-fluorophenyl)butan-1-ol
SMILES[C-]#[N+]c1ccc(C(O)(CCCN(C)C)c2ccc(F)cc2)c(CC)c1
InChIInChI=1S/C21H25FN2O/c1-5-16-15-19(23-2)11-12-20(16)21(25,13-6-14-24(3)4)17-7-9-18(22)10-8-17/h7-12,15,25H,5-6,13-14H2,1,3-4H3
InChIKeyJKORLGUXRNPXQE-UHFFFAOYSA-N
XLogP4.52
TPSA27.83 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.44
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(dimethylamino)-1-(2-ethyl-4-methylphenyl)-1-(4-fluorophenyl)butan-1-ol
CID 59994702
magnesium;4-(dimethylamino)-1-(4-fluorophenyl)-1-[2-(hydroxymethyl)-4-isocyanophenyl]butan-1-olate;bromide
CID 59780105
4-[(1R)-4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile;4-[(1S)-4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile
CID 76965636
4-(dimethylamino)-1-(4-fluorophenyl)-1-[2-(hydroxymethyl)phenyl]butan-1-ol;oxalonitrile
CID 174662850
4-[4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile;sulfuric acid
CID 170329123
[5-cyano-2-[(1S)-4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]phenyl]methyl 4-cyanobenzoate
CID 142744275
[4-[4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(5-hydroxypentyl)phenyl]methyl acetate
CID 175256723
[(Z)-[amino-[4-[4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)phenyl]methylidene]amino] hypoiodite
CID 142841206
[5-cyano-2-[(1S)-4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]phenyl]methyl 2-methylbenzoate
CID 67006069
4-[3-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxypropyl]-3-(hydroxymethyl)benzamide
CID 23599702
3-[4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-2-hydroxy-6-methylbenzonitrile;hydrochloride
CID 175764956
[5-cyano-2-[(1S)-4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]phenyl]methyl cyclohexanecarboxylate
CID 67006046

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-1-(2-ethyl-4-isocyanophenyl)-1-(4-fluorophenyl)butan-1-ol?
The IUPAC name of 4-(dimethylamino)-1-(2-ethyl-4-isocyanophenyl)-1-(4-fluorophenyl)butan-1-ol (CID 58833747) is 4-(dimethylamino)-1-(2-ethyl-4-isocyanophenyl)-1-(4-fluorophenyl)butan-1-ol.
What is the SMILES notation for 4-(dimethylamino)-1-(2-ethyl-4-isocyanophenyl)-1-(4-fluorophenyl)butan-1-ol?
The canonical SMILES for 4-(dimethylamino)-1-(2-ethyl-4-isocyanophenyl)-1-(4-fluorophenyl)butan-1-ol is [C-]#[N+]c1ccc(C(O)(CCCN(C)C)c2ccc(F)cc2)c(CC)c1.
What is the InChIKey of 4-(dimethylamino)-1-(2-ethyl-4-isocyanophenyl)-1-(4-fluorophenyl)butan-1-ol?
The InChIKey is JKORLGUXRNPXQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2O/c1-5-16-15-19(23-2)11-12-20(16)21(25,13-6-14-24(3)4)17-7-9-18(22)10-8-17/h7-12,15,25H,5-6,13-14H2,1,3-4H3.
What are the key properties of 4-(dimethylamino)-1-(2-ethyl-4-isocyanophenyl)-1-(4-fluorophenyl)butan-1-ol?
4-(dimethylamino)-1-(2-ethyl-4-isocyanophenyl)-1-(4-fluorophenyl)butan-1-ol has a molecular weight of 340.44 g/mol, XLogP of 4.52, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-1-(2-ethyl-4-isocyanophenyl)-1-(4-fluorophenyl)butan-1-ol is sourced from PubChem (CID 58833747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).