[(1S)-1-(2-bromophenyl)ethyl]-[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl]azanium

C17H26BrN2O+ — CID 8676759

IUPAC[(1S)-1-(2-bromophenyl)ethyl]-[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl]azanium
SMILESC[C@H]([NH2+]CC(=O)N[C@@H]1CCCC[C@@H]1C)c1ccccc1Br
InChIInChI=1S/C17H25BrN2O/c1-12-7-3-6-10-16(12)20-17(21)11-19-13(2)14-8-4-5-9-15(14)18/h4-5,8-9,12-13,16,19H,3,6-7,10-11H2,1-2H3,(H,20,21)/p+1/t12-,13-,16+/m0/s1
InChIKeyHNGRVUWSBHMINI-HEHGZKQESA-O
MW354.31 g/mol
LogP2.77
Rot. Bonds5

About [(1S)-1-(2-bromophenyl)ethyl]-[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl]azanium

[(1S)-1-(2-bromophenyl)ethyl]-[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl]azanium (PubChem CID 8676759) has the molecular formula C17H26BrN2O+ and a molecular weight of 354.31 g/mol. Its IUPAC name is [(1S)-1-(2-bromophenyl)ethyl]-[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl]azanium.

Molecular Properties

Compound Name[(1S)-1-(2-bromophenyl)ethyl]-[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl]azanium
PubChem CID8676759
Molecular FormulaC17H26BrN2O+
Molecular Weight354.31 g/mol
Exact Mass353.12
IUPAC Name[(1S)-1-(2-bromophenyl)ethyl]-[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl]azanium
SMILESC[C@H]([NH2+]CC(=O)N[C@@H]1CCCC[C@@H]1C)c1ccccc1Br
InChIInChI=1S/C17H25BrN2O/c1-12-7-3-6-10-16(12)20-17(21)11-19-13(2)14-8-4-5-9-15(14)18/h4-5,8-9,12-13,16,19H,3,6-7,10-11H2,1-2H3,(H,20,21)/p+1/t12-,13-,16+/m0/s1
InChIKeyHNGRVUWSBHMINI-HEHGZKQESA-O
XLogP2.77
TPSA45.71 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.31
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Analyze [(1S)-1-(2-bromophenyl)ethyl]-[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl]azanium with MolForge

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Related Compounds

[(1S)-1-(2-bromophenyl)ethyl]-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]azanium
CID 8676764
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]-[(1S)-1-naphthalen-1-ylethyl]azanium
CID 8717851
[(1S)-1-(2,4-dichlorophenyl)ethyl]-[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]azanium
CID 8594454
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]-[(1R)-2-methyl-1-phenylpropyl]azanium
CID 9132177
[(1S)-1-(3,4-difluorophenyl)ethyl]-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]azanium
CID 8710655
2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-N-[(1R,2S)-2-methylcyclohexyl]acetamide
CID 8710351
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl]-[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
CID 11935889
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
CID 11935883
[(1S)-1-(2-chlorophenyl)ethyl]-[2-(cyclopentylcarbamoylamino)-2-oxoethyl]azanium
CID 9306248
2-(2-chlorophenyl)-N-(2-methylcyclohexyl)acetamide
CID 51166113
N-[(1S)-1-(2-bromophenyl)ethyl]-2,3-dimethylcyclohexan-1-amine
CID 81383170
2-(2-aminophenyl)sulfanyl-N-(2-methylcyclohexyl)acetamide
CID 43249246

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(2-bromophenyl)ethyl]-[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl]azanium?
The IUPAC name of [(1S)-1-(2-bromophenyl)ethyl]-[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl]azanium (CID 8676759) is [(1S)-1-(2-bromophenyl)ethyl]-[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl]azanium.
What is the SMILES notation for [(1S)-1-(2-bromophenyl)ethyl]-[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl]azanium?
The canonical SMILES for [(1S)-1-(2-bromophenyl)ethyl]-[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl]azanium is C[C@H]([NH2+]CC(=O)N[C@@H]1CCCC[C@@H]1C)c1ccccc1Br.
What is the InChIKey of [(1S)-1-(2-bromophenyl)ethyl]-[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl]azanium?
The InChIKey is HNGRVUWSBHMINI-HEHGZKQESA-O. The full InChI is InChI=1S/C17H25BrN2O/c1-12-7-3-6-10-16(12)20-17(21)11-19-13(2)14-8-4-5-9-15(14)18/h4-5,8-9,12-13,16,19H,3,6-7,10-11H2,1-2H3,(H,20,21)/p+1/t12-,13-,16+/m0/s1.
What are the key properties of [(1S)-1-(2-bromophenyl)ethyl]-[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl]azanium?
[(1S)-1-(2-bromophenyl)ethyl]-[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl]azanium has a molecular weight of 354.31 g/mol, XLogP of 2.77, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(2-bromophenyl)ethyl]-[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl]azanium is sourced from PubChem (CID 8676759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).