3-[(2-bromo-5-methoxyphenyl)methyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane

C16H23BrN2O — CID 79174330

IUPAC3-[(2-bromo-5-methoxyphenyl)methyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane
SMILESCOc1ccc(Br)c(CN2CCC3CCC(C2)N3C)c1
InChIInChI=1S/C16H23BrN2O/c1-18-13-3-4-14(18)11-19(8-7-13)10-12-9-15(20-2)5-6-16(12)17/h5-6,9,13-14H,3-4,7-8,10-11H2,1-2H3
InChIKeyNGKZXAABYDHNQU-UHFFFAOYSA-N
MW339.28 g/mol
LogP3.13
Rot. Bonds3

About 3-[(2-bromo-5-methoxyphenyl)methyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane

3-[(2-bromo-5-methoxyphenyl)methyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane (PubChem CID 79174330) has the molecular formula C16H23BrN2O and a molecular weight of 339.28 g/mol. Its IUPAC name is 3-[(2-bromo-5-methoxyphenyl)methyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane.

Molecular Properties

Compound Name3-[(2-bromo-5-methoxyphenyl)methyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane
PubChem CID79174330
Molecular FormulaC16H23BrN2O
Molecular Weight339.28 g/mol
Exact Mass338.10
IUPAC Name3-[(2-bromo-5-methoxyphenyl)methyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane
SMILESCOc1ccc(Br)c(CN2CCC3CCC(C2)N3C)c1
InChIInChI=1S/C16H23BrN2O/c1-18-13-3-4-14(18)11-19(8-7-13)10-12-9-15(20-2)5-6-16(12)17/h5-6,9,13-14H,3-4,7-8,10-11H2,1-2H3
InChIKeyNGKZXAABYDHNQU-UHFFFAOYSA-N
XLogP3.13
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.28
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-[(2-bromo-5-methoxyphenyl)methyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane with MolForge

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Related Compounds

(3S)-1-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidin-3-amine
CID 115302526
5-methoxy-2-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]phenol
CID 82983416
(3S)-1-[(2-bromo-5-methoxyphenyl)methyl]-3-methoxypyrrolidine
CID 172647769
1-[(2-bromo-5-methoxyphenyl)methyl]-3-(bromomethyl)pyrrolidine
CID 80691864
2-[(2-bromo-5-methoxyphenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
CID 65326747
1-[(2-bromo-5-methoxyphenyl)methyl]-3-methylpiperidine
CID 65326691
3-(2-bromoethyl)-1-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidine
CID 114800372
3-[(2-bromo-5-methoxyphenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane
CID 115314259
1-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 65323136
1-[(2-bromo-5-methoxyphenyl)methyl]-3-(bromomethyl)piperidine
CID 80679081
1-[1-[(2-bromo-5-methoxyphenyl)methyl]azetidin-3-yl]piperazine
CID 66196775
N-[[1-[(2-bromo-5-methoxyphenyl)methyl]piperidin-4-yl]methyl]ethanamine
CID 65322923

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-5-methoxyphenyl)methyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane?
The IUPAC name of 3-[(2-bromo-5-methoxyphenyl)methyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane (CID 79174330) is 3-[(2-bromo-5-methoxyphenyl)methyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane.
What is the SMILES notation for 3-[(2-bromo-5-methoxyphenyl)methyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane?
The canonical SMILES for 3-[(2-bromo-5-methoxyphenyl)methyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane is COc1ccc(Br)c(CN2CCC3CCC(C2)N3C)c1.
What is the InChIKey of 3-[(2-bromo-5-methoxyphenyl)methyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane?
The InChIKey is NGKZXAABYDHNQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2O/c1-18-13-3-4-14(18)11-19(8-7-13)10-12-9-15(20-2)5-6-16(12)17/h5-6,9,13-14H,3-4,7-8,10-11H2,1-2H3.
What are the key properties of 3-[(2-bromo-5-methoxyphenyl)methyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane?
3-[(2-bromo-5-methoxyphenyl)methyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane has a molecular weight of 339.28 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromo-5-methoxyphenyl)methyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane is sourced from PubChem (CID 79174330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).