5-bromo-N-(3-chloropropyl)-2-methoxy-3,4,6-trimethylaniline

C13H19BrClNO — CID 115215467

IUPAC5-bromo-N-(3-chloropropyl)-2-methoxy-3,4,6-trimethylaniline
SMILESCOc1c(C)c(C)c(Br)c(C)c1NCCCCl
InChIInChI=1S/C13H19BrClNO/c1-8-9(2)13(17-4)12(10(3)11(8)14)16-7-5-6-15/h16H,5-7H2,1-4H3
InChIKeyNDUZFTQEIVGNLQ-UHFFFAOYSA-N
MW320.66 g/mol
LogP4.42
Rot. Bonds5

About 5-bromo-N-(3-chloropropyl)-2-methoxy-3,4,6-trimethylaniline

5-bromo-N-(3-chloropropyl)-2-methoxy-3,4,6-trimethylaniline (PubChem CID 115215467) has the molecular formula C13H19BrClNO and a molecular weight of 320.66 g/mol. Its IUPAC name is 5-bromo-N-(3-chloropropyl)-2-methoxy-3,4,6-trimethylaniline.

Molecular Properties

Compound Name5-bromo-N-(3-chloropropyl)-2-methoxy-3,4,6-trimethylaniline
PubChem CID115215467
Molecular FormulaC13H19BrClNO
Molecular Weight320.66 g/mol
Exact Mass319.03
IUPAC Name5-bromo-N-(3-chloropropyl)-2-methoxy-3,4,6-trimethylaniline
SMILESCOc1c(C)c(C)c(Br)c(C)c1NCCCCl
InChIInChI=1S/C13H19BrClNO/c1-8-9(2)13(17-4)12(10(3)11(8)14)16-7-5-6-15/h16H,5-7H2,1-4H3
InChIKeyNDUZFTQEIVGNLQ-UHFFFAOYSA-N
XLogP4.42
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.66
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-N-(chloromethyl)-2-methoxy-3,4,6-trimethylaniline
CID 115262775
2-(5-bromo-2-methoxy-3,4,6-trimethylanilino)ethanol
CID 115216070
5-(5-bromo-2-methoxy-3,4,6-trimethylanilino)pentan-2-one
CID 115236291
2-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)-N-(chloromethyl)ethanamine
CID 115263438
2-[(5-bromo-2-methoxy-3,4,6-trimethylanilino)methyl]butan-1-ol
CID 115250590
N-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)carbamoyl chloride
CID 115194439
2-(5-bromo-2-methoxy-3,4,6-trimethylanilino)propanenitrile
CID 115129934
N'-[(5-bromo-2-methoxy-3,4,6-trimethylphenyl)methyl]ethane-1,2-diamine
CID 115195356
N'-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)oxamide
CID 115191621
1-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)-2-chloro-N-methylethanamine
CID 116952703
1-bromo-4-methoxy-3-(methoxymethyl)-2,5,6-trimethylbenzene
CID 116932278
2-[(5-bromo-2-methoxy-3,4,6-trimethylphenyl)methylamino]ethanol
CID 115216219

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(3-chloropropyl)-2-methoxy-3,4,6-trimethylaniline?
The IUPAC name of 5-bromo-N-(3-chloropropyl)-2-methoxy-3,4,6-trimethylaniline (CID 115215467) is 5-bromo-N-(3-chloropropyl)-2-methoxy-3,4,6-trimethylaniline.
What is the SMILES notation for 5-bromo-N-(3-chloropropyl)-2-methoxy-3,4,6-trimethylaniline?
The canonical SMILES for 5-bromo-N-(3-chloropropyl)-2-methoxy-3,4,6-trimethylaniline is COc1c(C)c(C)c(Br)c(C)c1NCCCCl.
What is the InChIKey of 5-bromo-N-(3-chloropropyl)-2-methoxy-3,4,6-trimethylaniline?
The InChIKey is NDUZFTQEIVGNLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrClNO/c1-8-9(2)13(17-4)12(10(3)11(8)14)16-7-5-6-15/h16H,5-7H2,1-4H3.
What are the key properties of 5-bromo-N-(3-chloropropyl)-2-methoxy-3,4,6-trimethylaniline?
5-bromo-N-(3-chloropropyl)-2-methoxy-3,4,6-trimethylaniline has a molecular weight of 320.66 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(3-chloropropyl)-2-methoxy-3,4,6-trimethylaniline is sourced from PubChem (CID 115215467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).