1-(5-bromo-2-methoxyphenyl)-3-(cyclohexen-1-yl)-N-methylpropan-2-amine

C17H24BrNO — CID 116661454

IUPAC1-(5-bromo-2-methoxyphenyl)-3-(cyclohexen-1-yl)-N-methylpropan-2-amine
SMILESCNC(CC1=CCCCC1)Cc1cc(Br)ccc1OC
InChIInChI=1S/C17H24BrNO/c1-19-16(10-13-6-4-3-5-7-13)12-14-11-15(18)8-9-17(14)20-2/h6,8-9,11,16,19H,3-5,7,10,12H2,1-2H3
InChIKeyVSBNGANUYSFXCT-UHFFFAOYSA-N
MW338.29 g/mol
LogP4.48
Rot. Bonds6

About 1-(5-bromo-2-methoxyphenyl)-3-(cyclohexen-1-yl)-N-methylpropan-2-amine

1-(5-bromo-2-methoxyphenyl)-3-(cyclohexen-1-yl)-N-methylpropan-2-amine (PubChem CID 116661454) has the molecular formula C17H24BrNO and a molecular weight of 338.29 g/mol. Its IUPAC name is 1-(5-bromo-2-methoxyphenyl)-3-(cyclohexen-1-yl)-N-methylpropan-2-amine.

Molecular Properties

Compound Name1-(5-bromo-2-methoxyphenyl)-3-(cyclohexen-1-yl)-N-methylpropan-2-amine
PubChem CID116661454
Molecular FormulaC17H24BrNO
Molecular Weight338.29 g/mol
Exact Mass337.10
IUPAC Name1-(5-bromo-2-methoxyphenyl)-3-(cyclohexen-1-yl)-N-methylpropan-2-amine
SMILESCNC(CC1=CCCCC1)Cc1cc(Br)ccc1OC
InChIInChI=1S/C17H24BrNO/c1-19-16(10-13-6-4-3-5-7-13)12-14-11-15(18)8-9-17(14)20-2/h6,8-9,11,16,19H,3-5,7,10,12H2,1-2H3
InChIKeyVSBNGANUYSFXCT-UHFFFAOYSA-N
XLogP4.48
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.29
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(cyclohexen-1-yl)-N-ethyl-3-(2-methoxy-5-methylphenyl)propan-2-amine
CID 116661892
1-(5-bromo-2-methoxyphenyl)-N-methyl-3-methylsulfanylpropan-2-amine
CID 62693196
1-(5-bromo-2-methoxyphenyl)-3-cyclopentyl-N-methylpropan-2-amine
CID 115817547
4-(5-bromo-2-methoxyphenyl)-1-N,1-N,3-N-trimethylbutane-1,3-diamine
CID 115346330
1-(5-bromo-2-methoxyphenyl)-5-methoxy-N-methylpentan-2-amine
CID 65092395
1-(3-bromo-4-methoxyphenyl)-3-(cyclohexen-1-yl)-N-ethylpropan-2-amine
CID 116661813
N-(5-bromo-2-methoxyphenyl)-2-(cyclohexen-1-yl)acetamide
CID 63563839
1-(cyclohexen-1-yl)-3-(2-methoxyphenyl)-N-propylpropan-2-amine
CID 116662039
1-(5-chloro-2-methoxyphenyl)-3-(cyclohexen-1-yl)propan-2-amine
CID 116661242
1-(5-bromo-2-methoxyphenyl)-N-methyl-4-(oxolan-2-yl)butan-2-amine
CID 115816968
1-(cyclohexen-1-yl)-3-(2,3-dichlorophenyl)-N-methylpropan-2-amine
CID 107309054
1-(4-bromo-2-fluorophenyl)-3-(cyclohexen-1-yl)-N-propylpropan-2-amine
CID 116661987

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-methoxyphenyl)-3-(cyclohexen-1-yl)-N-methylpropan-2-amine?
The IUPAC name of 1-(5-bromo-2-methoxyphenyl)-3-(cyclohexen-1-yl)-N-methylpropan-2-amine (CID 116661454) is 1-(5-bromo-2-methoxyphenyl)-3-(cyclohexen-1-yl)-N-methylpropan-2-amine.
What is the SMILES notation for 1-(5-bromo-2-methoxyphenyl)-3-(cyclohexen-1-yl)-N-methylpropan-2-amine?
The canonical SMILES for 1-(5-bromo-2-methoxyphenyl)-3-(cyclohexen-1-yl)-N-methylpropan-2-amine is CNC(CC1=CCCCC1)Cc1cc(Br)ccc1OC.
What is the InChIKey of 1-(5-bromo-2-methoxyphenyl)-3-(cyclohexen-1-yl)-N-methylpropan-2-amine?
The InChIKey is VSBNGANUYSFXCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrNO/c1-19-16(10-13-6-4-3-5-7-13)12-14-11-15(18)8-9-17(14)20-2/h6,8-9,11,16,19H,3-5,7,10,12H2,1-2H3.
What are the key properties of 1-(5-bromo-2-methoxyphenyl)-3-(cyclohexen-1-yl)-N-methylpropan-2-amine?
1-(5-bromo-2-methoxyphenyl)-3-(cyclohexen-1-yl)-N-methylpropan-2-amine has a molecular weight of 338.29 g/mol, XLogP of 4.48, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-methoxyphenyl)-3-(cyclohexen-1-yl)-N-methylpropan-2-amine is sourced from PubChem (CID 116661454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).