[2-(3-bromophenyl)-2-oxoethyl]-cyclohexyl-methylazanium

C15H21BrNO+ — CID 2408697

IUPAC[2-(3-bromophenyl)-2-oxoethyl]-cyclohexyl-methylazanium
SMILESC[NH+](CC(=O)c1cccc(Br)c1)C1CCCCC1
InChIInChI=1S/C15H20BrNO/c1-17(14-8-3-2-4-9-14)11-15(18)12-6-5-7-13(16)10-12/h5-7,10,14H,2-4,8-9,11H2,1H3/p+1
InChIKeyQQJNSIGQCSQFHE-UHFFFAOYSA-O
MW311.24 g/mol
LogP2.48
Rot. Bonds4

About [2-(3-bromophenyl)-2-oxoethyl]-cyclohexyl-methylazanium

[2-(3-bromophenyl)-2-oxoethyl]-cyclohexyl-methylazanium (PubChem CID 2408697) has the molecular formula C15H21BrNO+ and a molecular weight of 311.24 g/mol. Its IUPAC name is [2-(3-bromophenyl)-2-oxoethyl]-cyclohexyl-methylazanium.

Molecular Properties

Compound Name[2-(3-bromophenyl)-2-oxoethyl]-cyclohexyl-methylazanium
PubChem CID2408697
Molecular FormulaC15H21BrNO+
Molecular Weight311.24 g/mol
Exact Mass310.08
IUPAC Name[2-(3-bromophenyl)-2-oxoethyl]-cyclohexyl-methylazanium
SMILESC[NH+](CC(=O)c1cccc(Br)c1)C1CCCCC1
InChIInChI=1S/C15H20BrNO/c1-17(14-8-3-2-4-9-14)11-15(18)12-6-5-7-13(16)10-12/h5-7,10,14H,2-4,8-9,11H2,1H3/p+1
InChIKeyQQJNSIGQCSQFHE-UHFFFAOYSA-O
XLogP2.48
TPSA21.51 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.24
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-(3-bromophenyl)-2-cyclopentylethanone
CID 62620769
1-(3-bromophenyl)-2-cyclohexylsulfanylethanone
CID 60645355
1-(3-bromophenyl)-2-cyclohexylsulfinylethanone
CID 64639949
1-(3-bromophenyl)-2-cyclopentylsulfinylethanone
CID 64639173
1-(3-bromophenyl)-2-(cyclopentylmethylsulfinyl)ethanone
CID 64640185
1-(3-bromophenyl)-2-[(2-hydroxycyclohexyl)-methylamino]ethanone
CID 102632948
1-(3-bromophenyl)propan-1-one;ethane
CID 145351715
1-(3-bromophenyl)-2-(cyclopentylmethylsulfanyl)ethanone
CID 63119723
[2-(3-bromophenyl)-2-oxoethyl] cyclopentanecarboxylate
CID 23939872
1-(3-bromophenyl)butan-1-one
CID 18417701
3-bromo-N-cyclohexyl-N-methylbenzamide
CID 19166286
1-(3-bromophenyl)-3-(1,3-dioxan-2-yl)propan-1-one
CID 24727811

Frequently Asked Questions

What is the IUPAC name of [2-(3-bromophenyl)-2-oxoethyl]-cyclohexyl-methylazanium?
The IUPAC name of [2-(3-bromophenyl)-2-oxoethyl]-cyclohexyl-methylazanium (CID 2408697) is [2-(3-bromophenyl)-2-oxoethyl]-cyclohexyl-methylazanium.
What is the SMILES notation for [2-(3-bromophenyl)-2-oxoethyl]-cyclohexyl-methylazanium?
The canonical SMILES for [2-(3-bromophenyl)-2-oxoethyl]-cyclohexyl-methylazanium is C[NH+](CC(=O)c1cccc(Br)c1)C1CCCCC1.
What is the InChIKey of [2-(3-bromophenyl)-2-oxoethyl]-cyclohexyl-methylazanium?
The InChIKey is QQJNSIGQCSQFHE-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H20BrNO/c1-17(14-8-3-2-4-9-14)11-15(18)12-6-5-7-13(16)10-12/h5-7,10,14H,2-4,8-9,11H2,1H3/p+1.
What are the key properties of [2-(3-bromophenyl)-2-oxoethyl]-cyclohexyl-methylazanium?
[2-(3-bromophenyl)-2-oxoethyl]-cyclohexyl-methylazanium has a molecular weight of 311.24 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-bromophenyl)-2-oxoethyl]-cyclohexyl-methylazanium is sourced from PubChem (CID 2408697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).