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

C16H22BrN3O — CID 107872912

IUPAC(3-amino-5-bromo-2-methylphenyl)-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
SMILESCc1c(N)cc(Br)cc1C(=O)N1CCC2CCC(C1)N2C
InChIInChI=1S/C16H22BrN3O/c1-10-14(7-11(17)8-15(10)18)16(21)20-6-5-12-3-4-13(9-20)19(12)2/h7-8,12-13H,3-6,9,18H2,1-2H3
InChIKeyXJNKIPSKKIJSHU-UHFFFAOYSA-N
MW352.28 g/mol
LogP2.65
Rot. Bonds1

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

(3-amino-5-bromo-2-methylphenyl)-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone (PubChem CID 107872912) has the molecular formula C16H22BrN3O and a molecular weight of 352.28 g/mol. Its IUPAC name is (3-amino-5-bromo-2-methylphenyl)-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone.

Molecular Properties

Compound Name(3-amino-5-bromo-2-methylphenyl)-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
PubChem CID107872912
Molecular FormulaC16H22BrN3O
Molecular Weight352.28 g/mol
Exact Mass351.09
IUPAC Name(3-amino-5-bromo-2-methylphenyl)-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
SMILESCc1c(N)cc(Br)cc1C(=O)N1CCC2CCC(C1)N2C
InChIInChI=1S/C16H22BrN3O/c1-10-14(7-11(17)8-15(10)18)16(21)20-6-5-12-3-4-13(9-20)19(12)2/h7-8,12-13H,3-6,9,18H2,1-2H3
InChIKeyXJNKIPSKKIJSHU-UHFFFAOYSA-N
XLogP2.65
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.28
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze (3-amino-5-bromo-2-methylphenyl)-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone with MolForge

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Related Compounds

(2,5-dibromophenyl)-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 114372546
(3-amino-5-bromo-2-methylphenyl)-(3-hydroxyazetidin-1-yl)methanone
CID 107873267
(2,4-diaminophenyl)-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 79174847
(3-amino-5-bromo-2-methylphenyl)-pyrrolidin-1-ylmethanone
CID 107871959
(3-amino-5-bromo-2-methylphenyl)-[4-(cyclopropylmethyl)piperazin-1-yl]methanone
CID 107872402
(4-bromo-3-methylphenyl)-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 115770674
(2-fluoro-4-methylphenyl)-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 79810538
(4-amino-3-hydroxyphenyl)-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 107075598
(2-amino-5-chloro-4-pyridinyl)-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 114923992
(4-amino-3,5-dichlorophenyl)-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 82813283
(3-amino-5-bromo-2-methylphenyl)-(4-methylsulfonylpiperazin-1-yl)methanone
CID 107872456
(3-amino-4-chlorophenyl)-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 79175553

Frequently Asked Questions

What is the IUPAC name of (3-amino-5-bromo-2-methylphenyl)-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone?
The IUPAC name of (3-amino-5-bromo-2-methylphenyl)-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone (CID 107872912) is (3-amino-5-bromo-2-methylphenyl)-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone.
What is the SMILES notation for (3-amino-5-bromo-2-methylphenyl)-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone?
The canonical SMILES for (3-amino-5-bromo-2-methylphenyl)-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone is Cc1c(N)cc(Br)cc1C(=O)N1CCC2CCC(C1)N2C.
What is the InChIKey of (3-amino-5-bromo-2-methylphenyl)-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone?
The InChIKey is XJNKIPSKKIJSHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN3O/c1-10-14(7-11(17)8-15(10)18)16(21)20-6-5-12-3-4-13(9-20)19(12)2/h7-8,12-13H,3-6,9,18H2,1-2H3.
What are the key properties of (3-amino-5-bromo-2-methylphenyl)-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone?
(3-amino-5-bromo-2-methylphenyl)-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone has a molecular weight of 352.28 g/mol, XLogP of 2.65, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-5-bromo-2-methylphenyl)-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone is sourced from PubChem (CID 107872912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).