N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-N'-ethyl-N'-propylethane-1,2-diamine

C16H27BrN2O2 — CID 103720726

IUPACN-[(2-bromo-4,5-dimethoxyphenyl)methyl]-N'-ethyl-N'-propylethane-1,2-diamine
SMILESCCCN(CC)CCNCc1cc(OC)c(OC)cc1Br
InChIInChI=1S/C16H27BrN2O2/c1-5-8-19(6-2)9-7-18-12-13-10-15(20-3)16(21-4)11-14(13)17/h10-11,18H,5-9,12H2,1-4H3
InChIKeyORMBJMIPCAQZQJ-UHFFFAOYSA-N
MW359.31 g/mol
LogP3.29
Rot. Bonds10

About N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-N'-ethyl-N'-propylethane-1,2-diamine

N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-N'-ethyl-N'-propylethane-1,2-diamine (PubChem CID 103720726) has the molecular formula C16H27BrN2O2 and a molecular weight of 359.31 g/mol. Its IUPAC name is N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-N'-ethyl-N'-propylethane-1,2-diamine.

Molecular Properties

Compound NameN-[(2-bromo-4,5-dimethoxyphenyl)methyl]-N'-ethyl-N'-propylethane-1,2-diamine
PubChem CID103720726
Molecular FormulaC16H27BrN2O2
Molecular Weight359.31 g/mol
Exact Mass358.13
IUPAC NameN-[(2-bromo-4,5-dimethoxyphenyl)methyl]-N'-ethyl-N'-propylethane-1,2-diamine
SMILESCCCN(CC)CCNCc1cc(OC)c(OC)cc1Br
InChIInChI=1S/C16H27BrN2O2/c1-5-8-19(6-2)9-7-18-12-13-10-15(20-3)16(21-4)11-14(13)17/h10-11,18H,5-9,12H2,1-4H3
InChIKeyORMBJMIPCAQZQJ-UHFFFAOYSA-N
XLogP3.29
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.31
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-bromo-5-methoxy-4-propoxyphenyl)methyl]-N',N'-diethylethane-1,2-diamine
CID 66538759
N-[(2-bromo-5-ethoxy-4-methoxyphenyl)methyl]-N',N'-diethylethane-1,2-diamine
CID 66538298
2-[5-bromo-4-[[2-(diethylamino)ethylamino]methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66538727
N'-[(2-bromo-4,5-dimethoxyphenyl)methyl]propane-1,3-diamine
CID 60888177
N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-3-methylbutan-1-amine
CID 43220432
2-[2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]ethylamino]ethanol
CID 66538635
N-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-N',N'-diethylpropane-1,3-diamine
CID 66538221
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-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-N',N'-diethylpropane-1,3-diamine
CID 66538140
2-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylamino]ethanol
CID 66535713
4-[[2-[ethyl(propyl)amino]ethylamino]methyl]-2-methoxyphenol
CID 103953654

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-N'-ethyl-N'-propylethane-1,2-diamine?
The IUPAC name of N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-N'-ethyl-N'-propylethane-1,2-diamine (CID 103720726) is N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-N'-ethyl-N'-propylethane-1,2-diamine.
What is the SMILES notation for N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-N'-ethyl-N'-propylethane-1,2-diamine?
The canonical SMILES for N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-N'-ethyl-N'-propylethane-1,2-diamine is CCCN(CC)CCNCc1cc(OC)c(OC)cc1Br.
What is the InChIKey of N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-N'-ethyl-N'-propylethane-1,2-diamine?
The InChIKey is ORMBJMIPCAQZQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27BrN2O2/c1-5-8-19(6-2)9-7-18-12-13-10-15(20-3)16(21-4)11-14(13)17/h10-11,18H,5-9,12H2,1-4H3.
What are the key properties of N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-N'-ethyl-N'-propylethane-1,2-diamine?
N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-N'-ethyl-N'-propylethane-1,2-diamine has a molecular weight of 359.31 g/mol, XLogP of 3.29, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-N'-ethyl-N'-propylethane-1,2-diamine is sourced from PubChem (CID 103720726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).