N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2-[2-(dimethylamino)ethoxy]ethanamine

C15H25BrN2O3 — CID 103080764

IUPACN-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2-[2-(dimethylamino)ethoxy]ethanamine
SMILESCOc1cc(CNCCOCCN(C)C)cc(Br)c1OC
InChIInChI=1S/C15H25BrN2O3/c1-18(2)6-8-21-7-5-17-11-12-9-13(16)15(20-4)14(10-12)19-3/h9-10,17H,5-8,11H2,1-4H3
InChIKeyUUKUJRWXKZYSAJ-UHFFFAOYSA-N
MW361.28 g/mol
LogP2.13
Rot. Bonds10

About N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2-[2-(dimethylamino)ethoxy]ethanamine

N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2-[2-(dimethylamino)ethoxy]ethanamine (PubChem CID 103080764) has the molecular formula C15H25BrN2O3 and a molecular weight of 361.28 g/mol. Its IUPAC name is N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2-[2-(dimethylamino)ethoxy]ethanamine.

Molecular Properties

Compound NameN-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2-[2-(dimethylamino)ethoxy]ethanamine
PubChem CID103080764
Molecular FormulaC15H25BrN2O3
Molecular Weight361.28 g/mol
Exact Mass360.10
IUPAC NameN-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2-[2-(dimethylamino)ethoxy]ethanamine
SMILESCOc1cc(CNCCOCCN(C)C)cc(Br)c1OC
InChIInChI=1S/C15H25BrN2O3/c1-18(2)6-8-21-7-5-17-11-12-9-13(16)15(20-4)14(10-12)19-3/h9-10,17H,5-8,11H2,1-4H3
InChIKeyUUKUJRWXKZYSAJ-UHFFFAOYSA-N
XLogP2.13
TPSA42.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.28
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2-butoxyethanamine
CID 61170090
2-[2-[(3-bromo-4,5-dimethoxyphenyl)methylamino]ethoxy]ethanol;hydrochloride
CID 17155495
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-N',N'-diethylpropane-1,3-diamine;dihydrochloride
CID 17215137
2-[2-[(3,4,5-trimethoxyphenyl)methylamino]ethoxy]ethanol
CID 17155563
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2,2-dimethoxyethanamine
CID 54917908
N-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-2-methoxyethanamine;hydrochloride
CID 17295767
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-N',N'-dimethylethane-1,2-diamine;dihydrochloride
CID 17294695
N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-N',N'-dimethylpropane-1,3-diamine
CID 4718954
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-(2-bromophenyl)methanamine
CID 61402039
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-3-methylsulfinylpropan-1-amine
CID 115632780
2-[2-bromo-6-methoxy-4-[(2-methoxyethylamino)methyl]phenoxy]ethanol
CID 55218721
2-[2-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]ethoxy]ethanol
CID 17155162

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2-[2-(dimethylamino)ethoxy]ethanamine?
The IUPAC name of N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2-[2-(dimethylamino)ethoxy]ethanamine (CID 103080764) is N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2-[2-(dimethylamino)ethoxy]ethanamine.
What is the SMILES notation for N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2-[2-(dimethylamino)ethoxy]ethanamine?
The canonical SMILES for N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2-[2-(dimethylamino)ethoxy]ethanamine is COc1cc(CNCCOCCN(C)C)cc(Br)c1OC.
What is the InChIKey of N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2-[2-(dimethylamino)ethoxy]ethanamine?
The InChIKey is UUKUJRWXKZYSAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25BrN2O3/c1-18(2)6-8-21-7-5-17-11-12-9-13(16)15(20-4)14(10-12)19-3/h9-10,17H,5-8,11H2,1-4H3.
What are the key properties of N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2-[2-(dimethylamino)ethoxy]ethanamine?
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2-[2-(dimethylamino)ethoxy]ethanamine has a molecular weight of 361.28 g/mol, XLogP of 2.13, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2-[2-(dimethylamino)ethoxy]ethanamine is sourced from PubChem (CID 103080764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).