2-(2-bromoethyl)benzaldehyde;1-cyclohexylethanamine;3-(1-cyclohexylethyl)-1,2-dihydronaphthalene

C35H50BrNO — CID 161337308

IUPAC2-(2-bromoethyl)benzaldehyde;1-cyclohexylethanamine;3-(1-cyclohexylethyl)-1,2-dihydronaphthalene
SMILESCC(C1=Cc2ccccc2CC1)C1CCCCC1.CC(N)C1CCCCC1.O=Cc1ccccc1CCBr
InChIInChI=1S/C18H24.C9H9BrO.C8H17N/c1-14(15-7-3-2-4-8-15)17-12-11-16-9-5-6-10-18(16)13-17;10-6-5-8-3-1-2-4-9(8)7-11;1-7(9)8-5-3-2-4-6-8/h5-6,9-10,13-15H,2-4,7-8,11-12H2,1H3;1-4,7H,5-6H2;7-8H,2-6,9H2,1H3
InChIKeyVMEZGTCYSZTKBS-UHFFFAOYSA-N
MW580.70 g/mol
LogP9.58
Rot. Bonds6

About 2-(2-bromoethyl)benzaldehyde;1-cyclohexylethanamine;3-(1-cyclohexylethyl)-1,2-dihydronaphthalene

2-(2-bromoethyl)benzaldehyde;1-cyclohexylethanamine;3-(1-cyclohexylethyl)-1,2-dihydronaphthalene (PubChem CID 161337308) has the molecular formula C35H50BrNO and a molecular weight of 580.70 g/mol. Its IUPAC name is 2-(2-bromoethyl)benzaldehyde;1-cyclohexylethanamine;3-(1-cyclohexylethyl)-1,2-dihydronaphthalene.

Molecular Properties

Compound Name2-(2-bromoethyl)benzaldehyde;1-cyclohexylethanamine;3-(1-cyclohexylethyl)-1,2-dihydronaphthalene
PubChem CID161337308
Molecular FormulaC35H50BrNO
Molecular Weight580.70 g/mol
Exact Mass579.31
IUPAC Name2-(2-bromoethyl)benzaldehyde;1-cyclohexylethanamine;3-(1-cyclohexylethyl)-1,2-dihydronaphthalene
SMILESCC(C1=Cc2ccccc2CC1)C1CCCCC1.CC(N)C1CCCCC1.O=Cc1ccccc1CCBr
InChIInChI=1S/C18H24.C9H9BrO.C8H17N/c1-14(15-7-3-2-4-8-15)17-12-11-16-9-5-6-10-18(16)13-17;10-6-5-8-3-1-2-4-9(8)7-11;1-7(9)8-5-3-2-4-6-8/h5-6,9-10,13-15H,2-4,7-8,11-12H2,1H3;1-4,7H,5-6H2;7-8H,2-6,9H2,1H3
InChIKeyVMEZGTCYSZTKBS-UHFFFAOYSA-N
XLogP9.58
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.70
LogP ≤ 59.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(1-cyclohexylethyl)-1,2-dihydronaphthalene
CID 20793781
2-(7-bromoheptyl)benzaldehyde
CID 15617526
2-[1-(1,1-dioxothian-3-yl)ethyl]benzaldehyde
CID 115049571
2-[2-(4-propylcyclohexyl)ethyl]benzaldehyde
CID 88539947
2-[[di(propan-2-yl)amino]methyl]benzaldehyde
CID 91657782
[(1S)-1-cyclopentylethyl]benzene
CID 102346711
1-cyclobutylethylbenzene
CID 22024745
1-butyl-2-(1-cyclohexylethyl)benzene
CID 139768984
2-(cyclohexylmethoxymethyl)benzaldehyde
CID 91656697
2-[(2-chlorophenyl)methylsulfinyl]-1-cyclohexylethanamine
CID 103290291
2-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)benzaldehyde
CID 165493057
[(3R)-3-cyclohexylbutyl]benzene
CID 102579407

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromoethyl)benzaldehyde;1-cyclohexylethanamine;3-(1-cyclohexylethyl)-1,2-dihydronaphthalene?
The IUPAC name of 2-(2-bromoethyl)benzaldehyde;1-cyclohexylethanamine;3-(1-cyclohexylethyl)-1,2-dihydronaphthalene (CID 161337308) is 2-(2-bromoethyl)benzaldehyde;1-cyclohexylethanamine;3-(1-cyclohexylethyl)-1,2-dihydronaphthalene.
What is the SMILES notation for 2-(2-bromoethyl)benzaldehyde;1-cyclohexylethanamine;3-(1-cyclohexylethyl)-1,2-dihydronaphthalene?
The canonical SMILES for 2-(2-bromoethyl)benzaldehyde;1-cyclohexylethanamine;3-(1-cyclohexylethyl)-1,2-dihydronaphthalene is CC(C1=Cc2ccccc2CC1)C1CCCCC1.CC(N)C1CCCCC1.O=Cc1ccccc1CCBr.
What is the InChIKey of 2-(2-bromoethyl)benzaldehyde;1-cyclohexylethanamine;3-(1-cyclohexylethyl)-1,2-dihydronaphthalene?
The InChIKey is VMEZGTCYSZTKBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24.C9H9BrO.C8H17N/c1-14(15-7-3-2-4-8-15)17-12-11-16-9-5-6-10-18(16)13-17;10-6-5-8-3-1-2-4-9(8)7-11;1-7(9)8-5-3-2-4-6-8/h5-6,9-10,13-15H,2-4,7-8,11-12H2,1H3;1-4,7H,5-6H2;7-8H,2-6,9H2,1H3.
What are the key properties of 2-(2-bromoethyl)benzaldehyde;1-cyclohexylethanamine;3-(1-cyclohexylethyl)-1,2-dihydronaphthalene?
2-(2-bromoethyl)benzaldehyde;1-cyclohexylethanamine;3-(1-cyclohexylethyl)-1,2-dihydronaphthalene has a molecular weight of 580.70 g/mol, XLogP of 9.58, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromoethyl)benzaldehyde;1-cyclohexylethanamine;3-(1-cyclohexylethyl)-1,2-dihydronaphthalene is sourced from PubChem (CID 161337308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).