3-(3-bromophenoxy)-9-(cyclopropylmethyl)-9-azabicyclo[3.3.1]nonane

C18H24BrNO — CID 66840212

IUPAC3-(3-bromophenoxy)-9-(cyclopropylmethyl)-9-azabicyclo[3.3.1]nonane
SMILESBrc1cccc(OC2CC3CCCC(C2)N3CC2CC2)c1
InChIInChI=1S/C18H24BrNO/c19-14-3-1-6-17(9-14)21-18-10-15-4-2-5-16(11-18)20(15)12-13-7-8-13/h1,3,6,9,13,15-16,18H,2,4-5,7-8,10-12H2
InChIKeyJMOXUAWALUJGQQ-UHFFFAOYSA-N
MW350.30 g/mol
LogP4.62
Rot. Bonds4

About 3-(3-bromophenoxy)-9-(cyclopropylmethyl)-9-azabicyclo[3.3.1]nonane

3-(3-bromophenoxy)-9-(cyclopropylmethyl)-9-azabicyclo[3.3.1]nonane (PubChem CID 66840212) has the molecular formula C18H24BrNO and a molecular weight of 350.30 g/mol. Its IUPAC name is 3-(3-bromophenoxy)-9-(cyclopropylmethyl)-9-azabicyclo[3.3.1]nonane.

Molecular Properties

Compound Name3-(3-bromophenoxy)-9-(cyclopropylmethyl)-9-azabicyclo[3.3.1]nonane
PubChem CID66840212
Molecular FormulaC18H24BrNO
Molecular Weight350.30 g/mol
Exact Mass349.10
IUPAC Name3-(3-bromophenoxy)-9-(cyclopropylmethyl)-9-azabicyclo[3.3.1]nonane
SMILESBrc1cccc(OC2CC3CCCC(C2)N3CC2CC2)c1
InChIInChI=1S/C18H24BrNO/c19-14-3-1-6-17(9-14)21-18-10-15-4-2-5-16(11-18)20(15)12-13-7-8-13/h1,3,6,9,13,15-16,18H,2,4-5,7-8,10-12H2
InChIKeyJMOXUAWALUJGQQ-UHFFFAOYSA-N
XLogP4.62
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.30
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(1S,5R)-3-(3-bromophenoxy)-9-azabicyclo[3.3.1]nonane
CID 58878515
3-(3-bromophenoxy)-9-methyl-9-azabicyclo[3.3.1]nonane;2,2,2-trifluoroacetic acid
CID 66840236
1-bromo-3-(3-chlorocyclobutyl)oxybenzene
CID 66343584
3-(3-bromophenoxy)-1-cyclopentylpiperidine
CID 84606165
3-(3-bromophenoxy)oxetane
CID 83487082
trans-(1R,2R)-2-(3-bromophenoxy)cyclopentan-1-ol
CID 102735405
2-[4-(3-bromophenoxy)piperidine-1-carbonyl]cyclobutane-1-carboxylic acid
CID 120977419
1-bromo-3-(cyclopropylmethoxy)benzene;ethane
CID 142361596
N-[(3-bromophenyl)-(3-cyclopropyloxyphenyl)methyl]ethanamine
CID 114521545
1-[2-[4-(3-bromophenoxy)piperidin-1-yl]-2-oxoethyl]cyclobutane-1-carboxylic acid
CID 120551558
1-bromo-3-(2-ethylcyclohexyl)oxybenzene
CID 63863406
5-[4-(3-bromophenoxy)piperidine-1-carbonyl]furan-2-carboxylic acid
CID 120551559

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenoxy)-9-(cyclopropylmethyl)-9-azabicyclo[3.3.1]nonane?
The IUPAC name of 3-(3-bromophenoxy)-9-(cyclopropylmethyl)-9-azabicyclo[3.3.1]nonane (CID 66840212) is 3-(3-bromophenoxy)-9-(cyclopropylmethyl)-9-azabicyclo[3.3.1]nonane.
What is the SMILES notation for 3-(3-bromophenoxy)-9-(cyclopropylmethyl)-9-azabicyclo[3.3.1]nonane?
The canonical SMILES for 3-(3-bromophenoxy)-9-(cyclopropylmethyl)-9-azabicyclo[3.3.1]nonane is Brc1cccc(OC2CC3CCCC(C2)N3CC2CC2)c1.
What is the InChIKey of 3-(3-bromophenoxy)-9-(cyclopropylmethyl)-9-azabicyclo[3.3.1]nonane?
The InChIKey is JMOXUAWALUJGQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BrNO/c19-14-3-1-6-17(9-14)21-18-10-15-4-2-5-16(11-18)20(15)12-13-7-8-13/h1,3,6,9,13,15-16,18H,2,4-5,7-8,10-12H2.
What are the key properties of 3-(3-bromophenoxy)-9-(cyclopropylmethyl)-9-azabicyclo[3.3.1]nonane?
3-(3-bromophenoxy)-9-(cyclopropylmethyl)-9-azabicyclo[3.3.1]nonane has a molecular weight of 350.30 g/mol, XLogP of 4.62, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenoxy)-9-(cyclopropylmethyl)-9-azabicyclo[3.3.1]nonane is sourced from PubChem (CID 66840212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).