(2-bromophenyl)-(2-methyl-1,4-diazepan-1-yl)methanone

C13H17BrN2O — CID 82251844

IUPAC(2-bromophenyl)-(2-methyl-1,4-diazepan-1-yl)methanone
SMILESCC1CNCCCN1C(=O)c1ccccc1Br
InChIInChI=1S/C13H17BrN2O/c1-10-9-15-7-4-8-16(10)13(17)11-5-2-3-6-12(11)14/h2-3,5-6,10,15H,4,7-9H2,1H3
InChIKeyXEPWQINEBQNIFB-UHFFFAOYSA-N
MW297.20 g/mol
LogP2.27
Rot. Bonds1

About (2-bromophenyl)-(2-methyl-1,4-diazepan-1-yl)methanone

(2-bromophenyl)-(2-methyl-1,4-diazepan-1-yl)methanone (PubChem CID 82251844) has the molecular formula C13H17BrN2O and a molecular weight of 297.20 g/mol. Its IUPAC name is (2-bromophenyl)-(2-methyl-1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name(2-bromophenyl)-(2-methyl-1,4-diazepan-1-yl)methanone
PubChem CID82251844
Molecular FormulaC13H17BrN2O
Molecular Weight297.20 g/mol
Exact Mass296.05
IUPAC Name(2-bromophenyl)-(2-methyl-1,4-diazepan-1-yl)methanone
SMILESCC1CNCCCN1C(=O)c1ccccc1Br
InChIInChI=1S/C13H17BrN2O/c1-10-9-15-7-4-8-16(10)13(17)11-5-2-3-6-12(11)14/h2-3,5-6,10,15H,4,7-9H2,1H3
InChIKeyXEPWQINEBQNIFB-UHFFFAOYSA-N
XLogP2.27
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.20
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2-fluorophenyl)-(2-methyl-1,4-diazepan-1-yl)methanone
CID 82243404
(2-iodophenyl)-[(2R)-2-methylpiperazin-1-yl]methanone
CID 82704622
(2-bromo-5-methylphenyl)-[(2S)-2-methylpiperazin-1-yl]methanone
CID 82756036
(2-bromo-5-methylphenyl)-[(2R)-2-methylpiperazin-1-yl]methanone
CID 82755048
(2-bromophenyl)-(1,4-diazepan-1-yl)methanone
CID 16771837
(2-methyl-1,4-diazepan-1-yl)-pyridin-4-ylmethanone
CID 82242079
1-(2-bromobenzoyl)-2-methylpiperidine-4-carboxylic acid
CID 106741861
(2-bromophenyl)-[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]methanone
CID 95334489
4-(2-bromobenzoyl)-3-methylpiperazine-2-carboxylic acid
CID 84607508
[(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-(2-bromophenyl)methanone
CID 95357666
(2,5-dibromothiophen-3-yl)-[(2R)-2-methylpiperazin-1-yl]methanone
CID 103866744
(5-bromothiophen-2-yl)-[(2S)-2-methylpiperazin-1-yl]methanone
CID 82705475

Frequently Asked Questions

What is the IUPAC name of (2-bromophenyl)-(2-methyl-1,4-diazepan-1-yl)methanone?
The IUPAC name of (2-bromophenyl)-(2-methyl-1,4-diazepan-1-yl)methanone (CID 82251844) is (2-bromophenyl)-(2-methyl-1,4-diazepan-1-yl)methanone.
What is the SMILES notation for (2-bromophenyl)-(2-methyl-1,4-diazepan-1-yl)methanone?
The canonical SMILES for (2-bromophenyl)-(2-methyl-1,4-diazepan-1-yl)methanone is CC1CNCCCN1C(=O)c1ccccc1Br.
What is the InChIKey of (2-bromophenyl)-(2-methyl-1,4-diazepan-1-yl)methanone?
The InChIKey is XEPWQINEBQNIFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O/c1-10-9-15-7-4-8-16(10)13(17)11-5-2-3-6-12(11)14/h2-3,5-6,10,15H,4,7-9H2,1H3.
What are the key properties of (2-bromophenyl)-(2-methyl-1,4-diazepan-1-yl)methanone?
(2-bromophenyl)-(2-methyl-1,4-diazepan-1-yl)methanone has a molecular weight of 297.20 g/mol, XLogP of 2.27, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromophenyl)-(2-methyl-1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 82251844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).