1-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)-2-chloro-N-methylethanamine

C13H19BrClNO — CID 116952703

IUPAC1-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)-2-chloro-N-methylethanamine
SMILESCNC(CCl)c1c(C)c(Br)c(C)c(C)c1OC
InChIInChI=1S/C13H19BrClNO/c1-7-8(2)13(17-5)11(9(3)12(7)14)10(6-15)16-4/h10,16H,6H2,1-5H3
InChIKeyMUZBSKZBRCDMDX-UHFFFAOYSA-N
MW320.66 g/mol
LogP3.88
Rot. Bonds4

About 1-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)-2-chloro-N-methylethanamine

1-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)-2-chloro-N-methylethanamine (PubChem CID 116952703) has the molecular formula C13H19BrClNO and a molecular weight of 320.66 g/mol. Its IUPAC name is 1-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)-2-chloro-N-methylethanamine.

Molecular Properties

Compound Name1-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)-2-chloro-N-methylethanamine
PubChem CID116952703
Molecular FormulaC13H19BrClNO
Molecular Weight320.66 g/mol
Exact Mass319.03
IUPAC Name1-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)-2-chloro-N-methylethanamine
SMILESCNC(CCl)c1c(C)c(Br)c(C)c(C)c1OC
InChIInChI=1S/C13H19BrClNO/c1-7-8(2)13(17-5)11(9(3)12(7)14)10(6-15)16-4/h10,16H,6H2,1-5H3
InChIKeyMUZBSKZBRCDMDX-UHFFFAOYSA-N
XLogP3.88
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.66
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)-N,N-dimethylethane-1,2-diamine
CID 116855759
5-bromo-N-(chloromethyl)-2-methoxy-3,4,6-trimethylaniline
CID 115262775
3-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)-3-(dimethylamino)propanenitrile
CID 116910004
2,3-diamino-3-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)propan-1-ol
CID 116942465
3-amino-3-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)propanehydrazide
CID 116848856
2-chloro-1-(3-chloro-6-methoxy-2,4-dimethylphenyl)-N-methylethanamine
CID 116952629
2-chloro-1-(2,4-dimethoxy-6-methylphenyl)-N-methylethanamine
CID 116952676
4-amino-4-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)butanenitrile
CID 116940096
5-bromo-N-(3-chloropropyl)-2-methoxy-3,4,6-trimethylaniline
CID 115215467
2-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)-N-(chloromethyl)ethanamine
CID 115263438
2-chloro-1-(4-methoxyphenyl)-N-methylethanamine
CID 116952568
1-(5-chloro-2-methoxy-3,4,6-trimethylphenyl)-N,N'-dimethylmethanediamine
CID 116954431

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)-2-chloro-N-methylethanamine?
The IUPAC name of 1-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)-2-chloro-N-methylethanamine (CID 116952703) is 1-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)-2-chloro-N-methylethanamine.
What is the SMILES notation for 1-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)-2-chloro-N-methylethanamine?
The canonical SMILES for 1-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)-2-chloro-N-methylethanamine is CNC(CCl)c1c(C)c(Br)c(C)c(C)c1OC.
What is the InChIKey of 1-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)-2-chloro-N-methylethanamine?
The InChIKey is MUZBSKZBRCDMDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrClNO/c1-7-8(2)13(17-5)11(9(3)12(7)14)10(6-15)16-4/h10,16H,6H2,1-5H3.
What are the key properties of 1-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)-2-chloro-N-methylethanamine?
1-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)-2-chloro-N-methylethanamine has a molecular weight of 320.66 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)-2-chloro-N-methylethanamine is sourced from PubChem (CID 116952703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).