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

C15H20BrClN2O — CID 119635913

IUPAC(5-bromo-2-methylphenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride
SMILESCc1ccc(Br)cc1C(=O)N1CCC2CCC(C1)N2.Cl
InChIInChI=1S/C15H19BrN2O.ClH/c1-10-2-3-11(16)8-14(10)15(19)18-7-6-12-4-5-13(9-18)17-12;/h2-3,8,12-13,17H,4-7,9H2,1H3;1H
InChIKeyWYYJQEBNXXGZPN-UHFFFAOYSA-N
MW359.70 g/mol
LogP3.15
Rot. Bonds1

About (5-bromo-2-methylphenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride

(5-bromo-2-methylphenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride (PubChem CID 119635913) has the molecular formula C15H20BrClN2O and a molecular weight of 359.70 g/mol. Its IUPAC name is (5-bromo-2-methylphenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride.

Molecular Properties

Compound Name(5-bromo-2-methylphenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride
PubChem CID119635913
Molecular FormulaC15H20BrClN2O
Molecular Weight359.70 g/mol
Exact Mass358.04
IUPAC Name(5-bromo-2-methylphenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride
SMILESCc1ccc(Br)cc1C(=O)N1CCC2CCC(C1)N2.Cl
InChIInChI=1S/C15H19BrN2O.ClH/c1-10-2-3-11(16)8-14(10)15(19)18-7-6-12-4-5-13(9-18)17-12;/h2-3,8,12-13,17H,4-7,9H2,1H3;1H
InChIKeyWYYJQEBNXXGZPN-UHFFFAOYSA-N
XLogP3.15
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.70
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(5-bromo-2-chlorophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride
CID 119638411
(4-bromo-2-methoxyphenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride
CID 119637081
(5-bromo-2-methylphenyl)-(3-methylpyrrolidin-1-yl)methanone
CID 65309140
(5-bromo-2-methylphenyl)-(3,4-dimethylpiperidin-1-yl)methanone
CID 115871730
(2-bromo-3-methylphenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 107983220
(6-bromo-2-methylquinolin-4-yl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 119635649
(5-bromo-2-methylphenyl)-[3-(bromomethyl)pyrrolidin-1-yl]methanone
CID 80668298
3,9-diazabicyclo[4.2.1]nonan-3-yl-(2,4-dimethylphenyl)methanone
CID 81483355
(5-bromo-2-methylphenyl)-(4-chloropiperidin-1-yl)methanone
CID 65309510
2-(4-bromo-2-methylphenyl)sulfanyl-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone;hydrochloride
CID 119636073
3,9-diazabicyclo[4.2.1]nonan-3-yl-(4-methylthiophen-3-yl)methanone;hydrochloride
CID 119635898
3-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-N-ethyl-4-methylbenzenesulfonamide
CID 119635407

Frequently Asked Questions

What is the IUPAC name of (5-bromo-2-methylphenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride?
The IUPAC name of (5-bromo-2-methylphenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride (CID 119635913) is (5-bromo-2-methylphenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride.
What is the SMILES notation for (5-bromo-2-methylphenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride?
The canonical SMILES for (5-bromo-2-methylphenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride is Cc1ccc(Br)cc1C(=O)N1CCC2CCC(C1)N2.Cl.
What is the InChIKey of (5-bromo-2-methylphenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride?
The InChIKey is WYYJQEBNXXGZPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2O.ClH/c1-10-2-3-11(16)8-14(10)15(19)18-7-6-12-4-5-13(9-18)17-12;/h2-3,8,12-13,17H,4-7,9H2,1H3;1H.
What are the key properties of (5-bromo-2-methylphenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride?
(5-bromo-2-methylphenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride has a molecular weight of 359.70 g/mol, XLogP of 3.15, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-2-methylphenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride is sourced from PubChem (CID 119635913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).