N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2,2-diethoxyethanamine

C15H24BrNO4 — CID 78910427

IUPACN-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2,2-diethoxyethanamine
SMILESCCOC(CNCc1cc(OC)c(OC)cc1Br)OCC
InChIInChI=1S/C15H24BrNO4/c1-5-20-15(21-6-2)10-17-9-11-7-13(18-3)14(19-4)8-12(11)16/h7-8,15,17H,5-6,9-10H2,1-4H3
InChIKeyNTNGVGLKNQXCRA-UHFFFAOYSA-N
MW362.26 g/mol
LogP2.95
Rot. Bonds10

About N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2,2-diethoxyethanamine

N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2,2-diethoxyethanamine (PubChem CID 78910427) has the molecular formula C15H24BrNO4 and a molecular weight of 362.26 g/mol. Its IUPAC name is N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2,2-diethoxyethanamine.

Molecular Properties

Compound NameN-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2,2-diethoxyethanamine
PubChem CID78910427
Molecular FormulaC15H24BrNO4
Molecular Weight362.26 g/mol
Exact Mass361.09
IUPAC NameN-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2,2-diethoxyethanamine
SMILESCCOC(CNCc1cc(OC)c(OC)cc1Br)OCC
InChIInChI=1S/C15H24BrNO4/c1-5-20-15(21-6-2)10-17-9-11-7-13(18-3)14(19-4)8-12(11)16/h7-8,15,17H,5-6,9-10H2,1-4H3
InChIKeyNTNGVGLKNQXCRA-UHFFFAOYSA-N
XLogP2.95
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.26
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2,2-diethoxy-N-[(2-methoxyphenyl)methyl]ethanamine
CID 78910443
3-[[(2-bromo-4,5-dimethoxyphenyl)methylamino]methyl]hexan-1-ol
CID 103707845
N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-3-methylbutan-1-amine
CID 43220432
N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-3-methylsulfanylbutan-1-amine
CID 115604445
N-[(2,3-dimethoxyphenyl)methyl]-2,2-diethoxyethanamine
CID 10612980
2-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylamino]ethanol
CID 66535713
N-[(2-bromo-5-ethoxy-4-methoxyphenyl)methyl]-1-(2-methoxyphenyl)methanamine
CID 66534133
2-[2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]ethylamino]ethanol
CID 66538635
N'-[(2-bromo-4,5-dimethoxyphenyl)methyl]propane-1,3-diamine
CID 60888177
N'-[(2-bromo-4,5-dimethoxyphenyl)methyl]butane-1,4-diamine
CID 60894723
N-[(2-bromo-4,5-dimethoxyphenyl)methyl]but-3-en-1-amine
CID 113465465
N-[(2-bromo-5-ethoxy-4-methoxyphenyl)methyl]-N',N'-diethylethane-1,2-diamine
CID 66538298

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2,2-diethoxyethanamine?
The IUPAC name of N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2,2-diethoxyethanamine (CID 78910427) is N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2,2-diethoxyethanamine.
What is the SMILES notation for N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2,2-diethoxyethanamine?
The canonical SMILES for N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2,2-diethoxyethanamine is CCOC(CNCc1cc(OC)c(OC)cc1Br)OCC.
What is the InChIKey of N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2,2-diethoxyethanamine?
The InChIKey is NTNGVGLKNQXCRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24BrNO4/c1-5-20-15(21-6-2)10-17-9-11-7-13(18-3)14(19-4)8-12(11)16/h7-8,15,17H,5-6,9-10H2,1-4H3.
What are the key properties of N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2,2-diethoxyethanamine?
N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2,2-diethoxyethanamine has a molecular weight of 362.26 g/mol, XLogP of 2.95, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2,2-diethoxyethanamine is sourced from PubChem (CID 78910427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).