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

C16H21BrN2O — CID 115770674

IUPAC(4-bromo-3-methylphenyl)-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
SMILESCc1cc(C(=O)N2CCC3CCC(C2)N3C)ccc1Br
InChIInChI=1S/C16H21BrN2O/c1-11-9-12(3-6-15(11)17)16(20)19-8-7-13-4-5-14(10-19)18(13)2/h3,6,9,13-14H,4-5,7-8,10H2,1-2H3
InChIKeyPYASHOYVYGRLFE-UHFFFAOYSA-N
MW337.26 g/mol
LogP3.07
Rot. Bonds1

About (4-bromo-3-methylphenyl)-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone

(4-bromo-3-methylphenyl)-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone (PubChem CID 115770674) has the molecular formula C16H21BrN2O and a molecular weight of 337.26 g/mol. Its IUPAC name is (4-bromo-3-methylphenyl)-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone.

Molecular Properties

Compound Name(4-bromo-3-methylphenyl)-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
PubChem CID115770674
Molecular FormulaC16H21BrN2O
Molecular Weight337.26 g/mol
Exact Mass336.08
IUPAC Name(4-bromo-3-methylphenyl)-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
SMILESCc1cc(C(=O)N2CCC3CCC(C2)N3C)ccc1Br
InChIInChI=1S/C16H21BrN2O/c1-11-9-12(3-6-15(11)17)16(20)19-8-7-13-4-5-14(10-19)18(13)2/h3,6,9,13-14H,4-5,7-8,10H2,1-2H3
InChIKeyPYASHOYVYGRLFE-UHFFFAOYSA-N
XLogP3.07
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.26
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (4-bromo-3-methylphenyl)-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-hydrazinyl-3-methylphenyl)-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 79166049
(4-bromo-3-methylphenyl)-(3-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 115770446
(2,5-dibromophenyl)-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 114372546
aziridin-1-yl-(4-bromo-3-methylphenyl)methanone
CID 131112534
(3-hydroxy-4-iodophenyl)-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 104629264
(4-amino-3-hydroxyphenyl)-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 107075598
(3-amino-4-chlorophenyl)-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 79175553
(4-bromo-3-methylphenyl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 112705975
(4-bromo-3-methylphenyl)-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methanone
CID 115771050
(4-bromo-3-methylphenyl)-[3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]pyrrolidin-1-yl]methanone
CID 143256976
N-[1-(4-bromo-3-methylbenzoyl)piperidin-4-yl]acetamide
CID 115770342
(4-bromo-3-methylphenyl)-(4-methoxypiperidin-1-yl)methanone
CID 112705709

Frequently Asked Questions

What is the IUPAC name of (4-bromo-3-methylphenyl)-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone?
The IUPAC name of (4-bromo-3-methylphenyl)-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone (CID 115770674) is (4-bromo-3-methylphenyl)-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone.
What is the SMILES notation for (4-bromo-3-methylphenyl)-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone?
The canonical SMILES for (4-bromo-3-methylphenyl)-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone is Cc1cc(C(=O)N2CCC3CCC(C2)N3C)ccc1Br.
What is the InChIKey of (4-bromo-3-methylphenyl)-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone?
The InChIKey is PYASHOYVYGRLFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2O/c1-11-9-12(3-6-15(11)17)16(20)19-8-7-13-4-5-14(10-19)18(13)2/h3,6,9,13-14H,4-5,7-8,10H2,1-2H3.
What are the key properties of (4-bromo-3-methylphenyl)-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone?
(4-bromo-3-methylphenyl)-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone has a molecular weight of 337.26 g/mol, XLogP of 3.07, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-3-methylphenyl)-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone is sourced from PubChem (CID 115770674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).