1-bromo-1-(4,5-dimethoxy-2-methylphenyl)-N,N-dimethylmethanamine

C12H18BrNO2 — CID 116915074

IUPAC1-bromo-1-(4,5-dimethoxy-2-methylphenyl)-N,N-dimethylmethanamine
SMILESCOc1cc(C)c(C(Br)N(C)C)cc1OC
InChIInChI=1S/C12H18BrNO2/c1-8-6-10(15-4)11(16-5)7-9(8)12(13)14(2)3/h6-7,12H,1-5H3
InChIKeyAVTKATAQFQBSNP-UHFFFAOYSA-N
MW288.19 g/mol
LogP2.97
Rot. Bonds4

About 1-bromo-1-(4,5-dimethoxy-2-methylphenyl)-N,N-dimethylmethanamine

1-bromo-1-(4,5-dimethoxy-2-methylphenyl)-N,N-dimethylmethanamine (PubChem CID 116915074) has the molecular formula C12H18BrNO2 and a molecular weight of 288.19 g/mol. Its IUPAC name is 1-bromo-1-(4,5-dimethoxy-2-methylphenyl)-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-bromo-1-(4,5-dimethoxy-2-methylphenyl)-N,N-dimethylmethanamine
PubChem CID116915074
Molecular FormulaC12H18BrNO2
Molecular Weight288.19 g/mol
Exact Mass287.05
IUPAC Name1-bromo-1-(4,5-dimethoxy-2-methylphenyl)-N,N-dimethylmethanamine
SMILESCOc1cc(C)c(C(Br)N(C)C)cc1OC
InChIInChI=1S/C12H18BrNO2/c1-8-6-10(15-4)11(16-5)7-9(8)12(13)14(2)3/h6-7,12H,1-5H3
InChIKeyAVTKATAQFQBSNP-UHFFFAOYSA-N
XLogP2.97
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.19
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(1-bromopropyl)-4,5-dimethoxy-2-methylbenzene
CID 61097408
1-bromo-1-(4,5-dimethoxy-2-methylphenyl)-N-methylmethanamine
CID 116961940
1-(4,5-dimethoxy-2-methylphenyl)-1-(dimethylamino)propan-2-one
CID 116859967
1-bromo-1-(4,5-dimethoxy-2-methylphenyl)propan-2-one
CID 116859802
1-(4-methoxy-2,5-dimethylphenyl)-N,N',N'-trimethylmethanediamine
CID 116909230
1-[bromo-(4-methylphenyl)methyl]-4,5-dimethoxy-2-methylbenzene
CID 63443811
3-amino-1-(4,5-dimethoxy-2-methylphenyl)-1-(dimethylamino)propan-2-ol
CID 116911728
(2,5-dimethoxy-4-methylphenyl)-(dimethylamino)methanethiol
CID 116909428
1-[bromo-(2,3-dimethylphenyl)methyl]-4,5-dimethoxy-2-methylbenzene
CID 63443435
1-(1-bromooctyl)-4,5-dimethoxy-2-methylbenzene
CID 63443348
1-(2-methoxy-4,5-dimethylphenyl)-N,N-dimethylethane-1,2-diamine
CID 82286999
1-bromo-N,N-dimethyl-1-(2,4,6-trimethoxyphenyl)methanamine
CID 116915081

Frequently Asked Questions

What is the IUPAC name of 1-bromo-1-(4,5-dimethoxy-2-methylphenyl)-N,N-dimethylmethanamine?
The IUPAC name of 1-bromo-1-(4,5-dimethoxy-2-methylphenyl)-N,N-dimethylmethanamine (CID 116915074) is 1-bromo-1-(4,5-dimethoxy-2-methylphenyl)-N,N-dimethylmethanamine.
What is the SMILES notation for 1-bromo-1-(4,5-dimethoxy-2-methylphenyl)-N,N-dimethylmethanamine?
The canonical SMILES for 1-bromo-1-(4,5-dimethoxy-2-methylphenyl)-N,N-dimethylmethanamine is COc1cc(C)c(C(Br)N(C)C)cc1OC.
What is the InChIKey of 1-bromo-1-(4,5-dimethoxy-2-methylphenyl)-N,N-dimethylmethanamine?
The InChIKey is AVTKATAQFQBSNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO2/c1-8-6-10(15-4)11(16-5)7-9(8)12(13)14(2)3/h6-7,12H,1-5H3.
What are the key properties of 1-bromo-1-(4,5-dimethoxy-2-methylphenyl)-N,N-dimethylmethanamine?
1-bromo-1-(4,5-dimethoxy-2-methylphenyl)-N,N-dimethylmethanamine has a molecular weight of 288.19 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-1-(4,5-dimethoxy-2-methylphenyl)-N,N-dimethylmethanamine is sourced from PubChem (CID 116915074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).