1-(3-bromophenyl)-2-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]ethanol

C17H25BrN2O — CID 65470485

IUPAC1-(3-bromophenyl)-2-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]ethanol
SMILESCN1C2CCCC1CC(NCC(O)c1cccc(Br)c1)C2
InChIInChI=1S/C17H25BrN2O/c1-20-15-6-3-7-16(20)10-14(9-15)19-11-17(21)12-4-2-5-13(18)8-12/h2,4-5,8,14-17,19,21H,3,6-7,9-11H2,1H3
InChIKeyCCIFHHDJDFEJPP-UHFFFAOYSA-N
MW353.30 g/mol
LogP3.09
Rot. Bonds4

About 1-(3-bromophenyl)-2-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]ethanol

1-(3-bromophenyl)-2-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]ethanol (PubChem CID 65470485) has the molecular formula C17H25BrN2O and a molecular weight of 353.30 g/mol. Its IUPAC name is 1-(3-bromophenyl)-2-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]ethanol.

Molecular Properties

Compound Name1-(3-bromophenyl)-2-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]ethanol
PubChem CID65470485
Molecular FormulaC17H25BrN2O
Molecular Weight353.30 g/mol
Exact Mass352.12
IUPAC Name1-(3-bromophenyl)-2-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]ethanol
SMILESCN1C2CCCC1CC(NCC(O)c1cccc(Br)c1)C2
InChIInChI=1S/C17H25BrN2O/c1-20-15-6-3-7-16(20)10-14(9-15)19-11-17(21)12-4-2-5-13(18)8-12/h2,4-5,8,14-17,19,21H,3,6-7,9-11H2,1H3
InChIKeyCCIFHHDJDFEJPP-UHFFFAOYSA-N
XLogP3.09
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.30
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-2-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]ethanol?
The IUPAC name of 1-(3-bromophenyl)-2-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]ethanol (CID 65470485) is 1-(3-bromophenyl)-2-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]ethanol.
What is the SMILES notation for 1-(3-bromophenyl)-2-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]ethanol?
The canonical SMILES for 1-(3-bromophenyl)-2-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]ethanol is CN1C2CCCC1CC(NCC(O)c1cccc(Br)c1)C2.
What is the InChIKey of 1-(3-bromophenyl)-2-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]ethanol?
The InChIKey is CCIFHHDJDFEJPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrN2O/c1-20-15-6-3-7-16(20)10-14(9-15)19-11-17(21)12-4-2-5-13(18)8-12/h2,4-5,8,14-17,19,21H,3,6-7,9-11H2,1H3.
What are the key properties of 1-(3-bromophenyl)-2-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]ethanol?
1-(3-bromophenyl)-2-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]ethanol has a molecular weight of 353.30 g/mol, XLogP of 3.09, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-2-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]ethanol is sourced from PubChem (CID 65470485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).