3-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methylamino]-1-(4-fluorophenyl)propan-1-ol

C19H28FNO — CID 19892134

IUPAC3-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methylamino]-1-(4-fluorophenyl)propan-1-ol
SMILESCC1(C)C2CCC(CNCCC(O)c3ccc(F)cc3)C1C2
InChIInChI=1S/C19H28FNO/c1-19(2)15-6-3-14(17(19)11-15)12-21-10-9-18(22)13-4-7-16(20)8-5-13/h4-5,7-8,14-15,17-18,21-22H,3,6,9-12H2,1-2H3
InChIKeyONXZFSOSABJSMR-UHFFFAOYSA-N
MW305.44 g/mol
LogP3.91
Rot. Bonds6

About 3-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methylamino]-1-(4-fluorophenyl)propan-1-ol

3-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methylamino]-1-(4-fluorophenyl)propan-1-ol (PubChem CID 19892134) has the molecular formula C19H28FNO and a molecular weight of 305.44 g/mol. Its IUPAC name is 3-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methylamino]-1-(4-fluorophenyl)propan-1-ol.

Molecular Properties

Compound Name3-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methylamino]-1-(4-fluorophenyl)propan-1-ol
PubChem CID19892134
Molecular FormulaC19H28FNO
Molecular Weight305.44 g/mol
Exact Mass305.22
IUPAC Name3-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methylamino]-1-(4-fluorophenyl)propan-1-ol
SMILESCC1(C)C2CCC(CNCCC(O)c3ccc(F)cc3)C1C2
InChIInChI=1S/C19H28FNO/c1-19(2)15-6-3-14(17(19)11-15)12-21-10-9-18(22)13-4-7-16(20)8-5-13/h4-5,7-8,14-15,17-18,21-22H,3,6,9-12H2,1-2H3
InChIKeyONXZFSOSABJSMR-UHFFFAOYSA-N
XLogP3.91
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.44
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methylamino]-1-(4-fluorophenyl)propan-1-one;hydrochloride
CID 19980605
1-(4-fluorophenyl)-3-(heptylamino)propan-1-ol;hydrochloride
CID 19892143
1-(4-fluorophenyl)-2-(3-methylbutylamino)ethanol
CID 60714901
4-[[2-(4-fluorophenyl)-2-hydroxyethyl]amino]butan-2-ol
CID 64912479
1-(4-fluorophenyl)-2-[(3-methylcyclopentyl)methylamino]ethanol
CID 107412879
3-(4,4-dimethylpiperidin-1-yl)-1-(4-fluorophenyl)propan-1-ol
CID 62932007
N-[3-(4-fluorophenyl)-3-hydroxypropyl]propane-1-sulfonamide
CID 110665794
1-(4-fluorophenyl)-2-[(1-methylcyclopentyl)methylamino]ethanol
CID 63821700
4-[[[2-(4-fluorophenyl)-2-hydroxyethyl]amino]methyl]cyclohexan-1-ol
CID 106133374
3-[cyclohexyl(methyl)amino]-1-(4-fluorophenyl)propan-1-ol
CID 62643359
1-(4-fluorophenyl)-2-[(2-methylcyclopropyl)amino]ethanol
CID 62397151
3-[[(5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]-5-phenylcyclohexan-1-ol
CID 155655652

Frequently Asked Questions

What is the IUPAC name of 3-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methylamino]-1-(4-fluorophenyl)propan-1-ol?
The IUPAC name of 3-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methylamino]-1-(4-fluorophenyl)propan-1-ol (CID 19892134) is 3-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methylamino]-1-(4-fluorophenyl)propan-1-ol.
What is the SMILES notation for 3-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methylamino]-1-(4-fluorophenyl)propan-1-ol?
The canonical SMILES for 3-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methylamino]-1-(4-fluorophenyl)propan-1-ol is CC1(C)C2CCC(CNCCC(O)c3ccc(F)cc3)C1C2.
What is the InChIKey of 3-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methylamino]-1-(4-fluorophenyl)propan-1-ol?
The InChIKey is ONXZFSOSABJSMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28FNO/c1-19(2)15-6-3-14(17(19)11-15)12-21-10-9-18(22)13-4-7-16(20)8-5-13/h4-5,7-8,14-15,17-18,21-22H,3,6,9-12H2,1-2H3.
What are the key properties of 3-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methylamino]-1-(4-fluorophenyl)propan-1-ol?
3-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methylamino]-1-(4-fluorophenyl)propan-1-ol has a molecular weight of 305.44 g/mol, XLogP of 3.91, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methylamino]-1-(4-fluorophenyl)propan-1-ol is sourced from PubChem (CID 19892134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).