1-[(4-fluorophenyl)methyl-(3-methylbutyl)amino]-3-prop-2-ynoxypropan-2-ol

C18H26FNO2 — CID 24713379

IUPAC1-[(4-fluorophenyl)methyl-(3-methylbutyl)amino]-3-prop-2-ynoxypropan-2-ol
SMILESC#CCOCC(O)CN(CCC(C)C)Cc1ccc(F)cc1
InChIInChI=1S/C18H26FNO2/c1-4-11-22-14-18(21)13-20(10-9-15(2)3)12-16-5-7-17(19)8-6-16/h1,5-8,15,18,21H,9-14H2,2-3H3
InChIKeyOXYCGBQLUQIPKL-UHFFFAOYSA-N
MW307.41 g/mol
LogP2.68
Rot. Bonds10

About 1-[(4-fluorophenyl)methyl-(3-methylbutyl)amino]-3-prop-2-ynoxypropan-2-ol

1-[(4-fluorophenyl)methyl-(3-methylbutyl)amino]-3-prop-2-ynoxypropan-2-ol (PubChem CID 24713379) has the molecular formula C18H26FNO2 and a molecular weight of 307.41 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl-(3-methylbutyl)amino]-3-prop-2-ynoxypropan-2-ol.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl-(3-methylbutyl)amino]-3-prop-2-ynoxypropan-2-ol
PubChem CID24713379
Molecular FormulaC18H26FNO2
Molecular Weight307.41 g/mol
Exact Mass307.19
IUPAC Name1-[(4-fluorophenyl)methyl-(3-methylbutyl)amino]-3-prop-2-ynoxypropan-2-ol
SMILESC#CCOCC(O)CN(CCC(C)C)Cc1ccc(F)cc1
InChIInChI=1S/C18H26FNO2/c1-4-11-22-14-18(21)13-20(10-9-15(2)3)12-16-5-7-17(19)8-6-16/h1,5-8,15,18,21H,9-14H2,2-3H3
InChIKeyOXYCGBQLUQIPKL-UHFFFAOYSA-N
XLogP2.68
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.41
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl-(3-methylbutyl)amino]-3-prop-2-ynoxypropan-2-ol?
The IUPAC name of 1-[(4-fluorophenyl)methyl-(3-methylbutyl)amino]-3-prop-2-ynoxypropan-2-ol (CID 24713379) is 1-[(4-fluorophenyl)methyl-(3-methylbutyl)amino]-3-prop-2-ynoxypropan-2-ol.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl-(3-methylbutyl)amino]-3-prop-2-ynoxypropan-2-ol?
The canonical SMILES for 1-[(4-fluorophenyl)methyl-(3-methylbutyl)amino]-3-prop-2-ynoxypropan-2-ol is C#CCOCC(O)CN(CCC(C)C)Cc1ccc(F)cc1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl-(3-methylbutyl)amino]-3-prop-2-ynoxypropan-2-ol?
The InChIKey is OXYCGBQLUQIPKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26FNO2/c1-4-11-22-14-18(21)13-20(10-9-15(2)3)12-16-5-7-17(19)8-6-16/h1,5-8,15,18,21H,9-14H2,2-3H3.
What are the key properties of 1-[(4-fluorophenyl)methyl-(3-methylbutyl)amino]-3-prop-2-ynoxypropan-2-ol?
1-[(4-fluorophenyl)methyl-(3-methylbutyl)amino]-3-prop-2-ynoxypropan-2-ol has a molecular weight of 307.41 g/mol, XLogP of 2.68, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl-(3-methylbutyl)amino]-3-prop-2-ynoxypropan-2-ol is sourced from PubChem (CID 24713379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).