(2-bromo-3-methylphenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone

C15H19BrN2O — CID 107983220

IUPAC(2-bromo-3-methylphenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
SMILESCc1cccc(C(=O)N2CCC3CCC(C2)N3)c1Br
InChIInChI=1S/C15H19BrN2O/c1-10-3-2-4-13(14(10)16)15(19)18-8-7-11-5-6-12(9-18)17-11/h2-4,11-12,17H,5-9H2,1H3
InChIKeyHLUGKVUNZOWLIA-UHFFFAOYSA-N
MW323.23 g/mol
LogP2.72
Rot. Bonds1

About (2-bromo-3-methylphenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone

(2-bromo-3-methylphenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone (PubChem CID 107983220) has the molecular formula C15H19BrN2O and a molecular weight of 323.23 g/mol. Its IUPAC name is (2-bromo-3-methylphenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone.

Molecular Properties

Compound Name(2-bromo-3-methylphenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
PubChem CID107983220
Molecular FormulaC15H19BrN2O
Molecular Weight323.23 g/mol
Exact Mass322.07
IUPAC Name(2-bromo-3-methylphenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
SMILESCc1cccc(C(=O)N2CCC3CCC(C2)N3)c1Br
InChIInChI=1S/C15H19BrN2O/c1-10-3-2-4-13(14(10)16)15(19)18-8-7-11-5-6-12(9-18)17-11/h2-4,11-12,17H,5-9H2,1H3
InChIKeyHLUGKVUNZOWLIA-UHFFFAOYSA-N
XLogP2.72
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.23
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(5-bromo-2-methylphenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride
CID 119635913
(2-bromo-3-methylphenyl)-(3-methoxypyrrolidin-1-yl)methanone
CID 107982633
(2-bromo-3-methylphenyl)-[4-(hydroxymethyl)piperidin-1-yl]methanone
CID 113339336
aziridin-1-yl-(2-bromo-3-methylphenyl)methanone
CID 131089589
(4-amino-3-methylpiperidin-1-yl)-(2-bromo-3-methylphenyl)methanone
CID 114023943
3,9-diazabicyclo[4.2.1]nonan-3-yl-(2,4-dimethylphenyl)methanone
CID 81483355
(2-bromo-3-methylphenyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone
CID 107300623
3,9-diazabicyclo[4.2.1]nonan-3-yl(naphthalen-1-yl)methanone;hydrochloride
CID 119636847
3,9-diazabicyclo[4.2.1]nonan-3-yl-(2,3-dichlorophenyl)methanone;hydrochloride
CID 119634833
3,9-diazabicyclo[4.2.1]nonan-3-yl-(4-methylthiophen-3-yl)methanone;hydrochloride
CID 119635898
(2-bromo-3-methylphenyl)-[(2S)-2-methylmorpholin-4-yl]methanone
CID 172647311
(2-bromo-3-methylphenyl)-[2-(hydroxymethyl)morpholin-4-yl]methanone
CID 103855429

Frequently Asked Questions

What is the IUPAC name of (2-bromo-3-methylphenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone?
The IUPAC name of (2-bromo-3-methylphenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone (CID 107983220) is (2-bromo-3-methylphenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone.
What is the SMILES notation for (2-bromo-3-methylphenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone?
The canonical SMILES for (2-bromo-3-methylphenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone is Cc1cccc(C(=O)N2CCC3CCC(C2)N3)c1Br.
What is the InChIKey of (2-bromo-3-methylphenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone?
The InChIKey is HLUGKVUNZOWLIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2O/c1-10-3-2-4-13(14(10)16)15(19)18-8-7-11-5-6-12(9-18)17-11/h2-4,11-12,17H,5-9H2,1H3.
What are the key properties of (2-bromo-3-methylphenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone?
(2-bromo-3-methylphenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone has a molecular weight of 323.23 g/mol, XLogP of 2.72, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-3-methylphenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone is sourced from PubChem (CID 107983220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).