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

C19H25FN2O2 — CID 10947558

IUPAC1-[4-amino-2-(hydroxymethyl)phenyl]-4-(dimethylamino)-1-(4-fluorophenyl)butan-1-ol
SMILESCN(C)CCCC(O)(c1ccc(F)cc1)c1ccc(N)cc1CO
InChIInChI=1S/C19H25FN2O2/c1-22(2)11-3-10-19(24,15-4-6-16(20)7-5-15)18-9-8-17(21)12-14(18)13-23/h4-9,12,23-24H,3,10-11,13,21H2,1-2H3
InChIKeyDTJLUEVNCZDWDH-UHFFFAOYSA-N
MW332.42 g/mol
LogP2.48
Rot. Bonds7

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

1-[4-amino-2-(hydroxymethyl)phenyl]-4-(dimethylamino)-1-(4-fluorophenyl)butan-1-ol (PubChem CID 10947558) has the molecular formula C19H25FN2O2 and a molecular weight of 332.42 g/mol. Its IUPAC name is 1-[4-amino-2-(hydroxymethyl)phenyl]-4-(dimethylamino)-1-(4-fluorophenyl)butan-1-ol.

Molecular Properties

Compound Name1-[4-amino-2-(hydroxymethyl)phenyl]-4-(dimethylamino)-1-(4-fluorophenyl)butan-1-ol
PubChem CID10947558
Molecular FormulaC19H25FN2O2
Molecular Weight332.42 g/mol
Exact Mass332.19
IUPAC Name1-[4-amino-2-(hydroxymethyl)phenyl]-4-(dimethylamino)-1-(4-fluorophenyl)butan-1-ol
SMILESCN(C)CCCC(O)(c1ccc(F)cc1)c1ccc(N)cc1CO
InChIInChI=1S/C19H25FN2O2/c1-22(2)11-3-10-19(24,15-4-6-16(20)7-5-15)18-9-8-17(21)12-14(18)13-23/h4-9,12,23-24H,3,10-11,13,21H2,1-2H3
InChIKeyDTJLUEVNCZDWDH-UHFFFAOYSA-N
XLogP2.48
TPSA69.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.42
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-amino-2-(hydroxymethyl)phenyl]-4-(dimethylamino)-1-(4-fluorophenyl)butan-1-ol?
The IUPAC name of 1-[4-amino-2-(hydroxymethyl)phenyl]-4-(dimethylamino)-1-(4-fluorophenyl)butan-1-ol (CID 10947558) is 1-[4-amino-2-(hydroxymethyl)phenyl]-4-(dimethylamino)-1-(4-fluorophenyl)butan-1-ol.
What is the SMILES notation for 1-[4-amino-2-(hydroxymethyl)phenyl]-4-(dimethylamino)-1-(4-fluorophenyl)butan-1-ol?
The canonical SMILES for 1-[4-amino-2-(hydroxymethyl)phenyl]-4-(dimethylamino)-1-(4-fluorophenyl)butan-1-ol is CN(C)CCCC(O)(c1ccc(F)cc1)c1ccc(N)cc1CO.
What is the InChIKey of 1-[4-amino-2-(hydroxymethyl)phenyl]-4-(dimethylamino)-1-(4-fluorophenyl)butan-1-ol?
The InChIKey is DTJLUEVNCZDWDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FN2O2/c1-22(2)11-3-10-19(24,15-4-6-16(20)7-5-15)18-9-8-17(21)12-14(18)13-23/h4-9,12,23-24H,3,10-11,13,21H2,1-2H3.
What are the key properties of 1-[4-amino-2-(hydroxymethyl)phenyl]-4-(dimethylamino)-1-(4-fluorophenyl)butan-1-ol?
1-[4-amino-2-(hydroxymethyl)phenyl]-4-(dimethylamino)-1-(4-fluorophenyl)butan-1-ol has a molecular weight of 332.42 g/mol, XLogP of 2.48, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-amino-2-(hydroxymethyl)phenyl]-4-(dimethylamino)-1-(4-fluorophenyl)butan-1-ol is sourced from PubChem (CID 10947558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).