1-bromo-N,N-dimethyl-1-(2,4,6-trimethoxyphenyl)methanamine

C12H18BrNO3 — CID 116915081

IUPAC1-bromo-N,N-dimethyl-1-(2,4,6-trimethoxyphenyl)methanamine
SMILESCOc1cc(OC)c(C(Br)N(C)C)c(OC)c1
InChIInChI=1S/C12H18BrNO3/c1-14(2)12(13)11-9(16-4)6-8(15-3)7-10(11)17-5/h6-7,12H,1-5H3
InChIKeyQGSMCEFILTWXHG-UHFFFAOYSA-N
MW304.18 g/mol
LogP2.67
Rot. Bonds5

About 1-bromo-N,N-dimethyl-1-(2,4,6-trimethoxyphenyl)methanamine

1-bromo-N,N-dimethyl-1-(2,4,6-trimethoxyphenyl)methanamine (PubChem CID 116915081) has the molecular formula C12H18BrNO3 and a molecular weight of 304.18 g/mol. Its IUPAC name is 1-bromo-N,N-dimethyl-1-(2,4,6-trimethoxyphenyl)methanamine.

Molecular Properties

Compound Name1-bromo-N,N-dimethyl-1-(2,4,6-trimethoxyphenyl)methanamine
PubChem CID116915081
Molecular FormulaC12H18BrNO3
Molecular Weight304.18 g/mol
Exact Mass303.05
IUPAC Name1-bromo-N,N-dimethyl-1-(2,4,6-trimethoxyphenyl)methanamine
SMILESCOc1cc(OC)c(C(Br)N(C)C)c(OC)c1
InChIInChI=1S/C12H18BrNO3/c1-14(2)12(13)11-9(16-4)6-8(15-3)7-10(11)17-5/h6-7,12H,1-5H3
InChIKeyQGSMCEFILTWXHG-UHFFFAOYSA-N
XLogP2.67
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.18
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

N,N-dimethyl-1-(2,4,6-trimethoxyphenyl)ethanamine
CID 116914648
2-(1-bromopropyl)-1,3,5-trimethoxybenzene
CID 61098697
3-(dimethylamino)-3-(2,4,6-trimethoxyphenyl)propanenitrile
CID 116909948
2-[bromo(phenyl)methyl]-1,3,5-trimethoxybenzene
CID 61095892
2-(1-bromo-2-propylpentyl)-1,3,5-trimethoxybenzene
CID 82990059
1-bromo-1-(2,4-dimethoxy-6-methylphenyl)-N-methylmethanamine
CID 116961980
(1R)-1-(2-bromo-4,6-dimethoxyphenyl)ethanamine
CID 82759020
1-bromo-1-(4,5-dimethoxy-2-methylphenyl)-N,N-dimethylmethanamine
CID 116915074
1-(2-bromo-4,6-dimethoxyphenyl)ethanol
CID 84710416
1-(2,4-dimethoxy-6-methylphenyl)-1-N,1-N,2-trimethylpropane-1,2-diamine
CID 116904559
2-(1-bromooctyl)-1,3,5-trimethoxybenzene
CID 63438336
2-(1-chloropropan-2-yl)-1,3,5-trimethoxybenzene
CID 168916552

Frequently Asked Questions

What is the IUPAC name of 1-bromo-N,N-dimethyl-1-(2,4,6-trimethoxyphenyl)methanamine?
The IUPAC name of 1-bromo-N,N-dimethyl-1-(2,4,6-trimethoxyphenyl)methanamine (CID 116915081) is 1-bromo-N,N-dimethyl-1-(2,4,6-trimethoxyphenyl)methanamine.
What is the SMILES notation for 1-bromo-N,N-dimethyl-1-(2,4,6-trimethoxyphenyl)methanamine?
The canonical SMILES for 1-bromo-N,N-dimethyl-1-(2,4,6-trimethoxyphenyl)methanamine is COc1cc(OC)c(C(Br)N(C)C)c(OC)c1.
What is the InChIKey of 1-bromo-N,N-dimethyl-1-(2,4,6-trimethoxyphenyl)methanamine?
The InChIKey is QGSMCEFILTWXHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO3/c1-14(2)12(13)11-9(16-4)6-8(15-3)7-10(11)17-5/h6-7,12H,1-5H3.
What are the key properties of 1-bromo-N,N-dimethyl-1-(2,4,6-trimethoxyphenyl)methanamine?
1-bromo-N,N-dimethyl-1-(2,4,6-trimethoxyphenyl)methanamine has a molecular weight of 304.18 g/mol, XLogP of 2.67, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-N,N-dimethyl-1-(2,4,6-trimethoxyphenyl)methanamine is sourced from PubChem (CID 116915081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).