1-bromo-1-(4-methoxy-3,5-dimethylphenyl)-N-methylmethanamine

C11H16BrNO — CID 116961995

IUPAC1-bromo-1-(4-methoxy-3,5-dimethylphenyl)-N-methylmethanamine
SMILESCNC(Br)c1cc(C)c(OC)c(C)c1
InChIInChI=1S/C11H16BrNO/c1-7-5-9(11(12)13-3)6-8(2)10(7)14-4/h5-6,11,13H,1-4H3
InChIKeyZJKTXRSYNYXOJF-UHFFFAOYSA-N
MW258.16 g/mol
LogP2.92
Rot. Bonds3

About 1-bromo-1-(4-methoxy-3,5-dimethylphenyl)-N-methylmethanamine

1-bromo-1-(4-methoxy-3,5-dimethylphenyl)-N-methylmethanamine (PubChem CID 116961995) has the molecular formula C11H16BrNO and a molecular weight of 258.16 g/mol. Its IUPAC name is 1-bromo-1-(4-methoxy-3,5-dimethylphenyl)-N-methylmethanamine.

Molecular Properties

Compound Name1-bromo-1-(4-methoxy-3,5-dimethylphenyl)-N-methylmethanamine
PubChem CID116961995
Molecular FormulaC11H16BrNO
Molecular Weight258.16 g/mol
Exact Mass257.04
IUPAC Name1-bromo-1-(4-methoxy-3,5-dimethylphenyl)-N-methylmethanamine
SMILESCNC(Br)c1cc(C)c(OC)c(C)c1
InChIInChI=1S/C11H16BrNO/c1-7-5-9(11(12)13-3)6-8(2)10(7)14-4/h5-6,11,13H,1-4H3
InChIKeyZJKTXRSYNYXOJF-UHFFFAOYSA-N
XLogP2.92
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.16
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

1-(4-methoxy-3,5-dimethylphenyl)-N-methylpropan-1-amine
CID 83056847
1-cyclopropyl-1-(4-methoxy-3,5-dimethylphenyl)-N-methylmethanamine
CID 83057729
2-(4-methoxy-3,5-dimethylphenyl)-2-(methylamino)ethanol
CID 116859297
1-(4-methoxy-3,5-dimethylphenyl)-N,N'-dimethylpropane-1,3-diamine
CID 116948631
3-(4-methoxy-3,5-dimethylphenyl)-3-(methylamino)propane-1-thiol
CID 116831472
5-[bromo(cyclopropyl)methyl]-2-methoxy-1,3-dimethylbenzene
CID 83068810
2-(4-methoxy-3,5-dimethylphenyl)-N-methylpropan-1-amine
CID 83833912
5-(1-bromobutyl)-2-methoxy-1,3-dimethylbenzene
CID 83067846
1-(3-bromo-5-fluorophenyl)-1-(4-methoxy-3,5-dimethylphenyl)-N-methylmethanamine
CID 83045108
1-(4-methoxy-3,5-dimethylphenyl)-N,2,2-trimethylbutan-1-amine
CID 83056918
1-(4,5-dibromothiophen-2-yl)-1-(4-methoxy-3,5-dimethylphenyl)-N-methylmethanamine
CID 83057656
1-(2-bromo-5-methylphenyl)-1-(4-methoxy-3,5-dimethylphenyl)-N-methylmethanamine
CID 83043843

Frequently Asked Questions

What is the IUPAC name of 1-bromo-1-(4-methoxy-3,5-dimethylphenyl)-N-methylmethanamine?
The IUPAC name of 1-bromo-1-(4-methoxy-3,5-dimethylphenyl)-N-methylmethanamine (CID 116961995) is 1-bromo-1-(4-methoxy-3,5-dimethylphenyl)-N-methylmethanamine.
What is the SMILES notation for 1-bromo-1-(4-methoxy-3,5-dimethylphenyl)-N-methylmethanamine?
The canonical SMILES for 1-bromo-1-(4-methoxy-3,5-dimethylphenyl)-N-methylmethanamine is CNC(Br)c1cc(C)c(OC)c(C)c1.
What is the InChIKey of 1-bromo-1-(4-methoxy-3,5-dimethylphenyl)-N-methylmethanamine?
The InChIKey is ZJKTXRSYNYXOJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrNO/c1-7-5-9(11(12)13-3)6-8(2)10(7)14-4/h5-6,11,13H,1-4H3.
What are the key properties of 1-bromo-1-(4-methoxy-3,5-dimethylphenyl)-N-methylmethanamine?
1-bromo-1-(4-methoxy-3,5-dimethylphenyl)-N-methylmethanamine has a molecular weight of 258.16 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-1-(4-methoxy-3,5-dimethylphenyl)-N-methylmethanamine is sourced from PubChem (CID 116961995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).