N-[(2-bromo-5-methoxy-4-propoxyphenyl)methyl]-N',N'-diethylethane-1,2-diamine

C17H29BrN2O2 — CID 66538759

IUPACN-[(2-bromo-5-methoxy-4-propoxyphenyl)methyl]-N',N'-diethylethane-1,2-diamine
SMILESCCCOc1cc(Br)c(CNCCN(CC)CC)cc1OC
InChIInChI=1S/C17H29BrN2O2/c1-5-10-22-17-12-15(18)14(11-16(17)21-4)13-19-8-9-20(6-2)7-3/h11-12,19H,5-10,13H2,1-4H3
InChIKeyABTKOLMNNDGRGB-UHFFFAOYSA-N
MW373.34 g/mol
LogP3.68
Rot. Bonds11

About N-[(2-bromo-5-methoxy-4-propoxyphenyl)methyl]-N',N'-diethylethane-1,2-diamine

N-[(2-bromo-5-methoxy-4-propoxyphenyl)methyl]-N',N'-diethylethane-1,2-diamine (PubChem CID 66538759) has the molecular formula C17H29BrN2O2 and a molecular weight of 373.34 g/mol. Its IUPAC name is N-[(2-bromo-5-methoxy-4-propoxyphenyl)methyl]-N',N'-diethylethane-1,2-diamine.

Molecular Properties

Compound NameN-[(2-bromo-5-methoxy-4-propoxyphenyl)methyl]-N',N'-diethylethane-1,2-diamine
PubChem CID66538759
Molecular FormulaC17H29BrN2O2
Molecular Weight373.34 g/mol
Exact Mass372.14
IUPAC NameN-[(2-bromo-5-methoxy-4-propoxyphenyl)methyl]-N',N'-diethylethane-1,2-diamine
SMILESCCCOc1cc(Br)c(CNCCN(CC)CC)cc1OC
InChIInChI=1S/C17H29BrN2O2/c1-5-10-22-17-12-15(18)14(11-16(17)21-4)13-19-8-9-20(6-2)7-3/h11-12,19H,5-10,13H2,1-4H3
InChIKeyABTKOLMNNDGRGB-UHFFFAOYSA-N
XLogP3.68
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.34
LogP ≤ 53.68
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-ethoxy-4-methoxyphenyl)methyl]-N',N'-diethylethane-1,2-diamine
CID 66538298
N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-N'-ethyl-N'-propylethane-1,2-diamine
CID 103720726
N-[(2-bromo-5-ethoxy-4-propoxyphenyl)methyl]-N',N'-dimethylethane-1,2-diamine;hydrochloride
CID 2960172
2-[5-bromo-4-[[2-(diethylamino)ethylamino]methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66538727
N-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-N',N'-diethylpropane-1,3-diamine
CID 66538221
N-[(2-bromo-5-ethoxy-4-propoxyphenyl)methyl]-2-(2-methoxyphenyl)ethanamine
CID 66533900
N-[(2-bromo-5-methoxy-4-propoxyphenyl)methyl]-2-(cyclohexen-1-yl)ethanamine
CID 66535550
N-[[2-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-N',N'-diethylpropane-1,3-diamine
CID 66538140
N-[(2-bromo-4-ethoxy-5-methoxyphenyl)methyl]-3-butoxypropan-1-amine
CID 66535689
N-[(2-bromo-5-ethoxy-4-methoxyphenyl)methyl]-3-butoxypropan-1-amine
CID 66534132
2-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylamino]ethanol
CID 66535713
N-[(2-bromo-5-ethoxy-4-propoxyphenyl)methyl]-3-methylbutan-1-amine
CID 66533927

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-5-methoxy-4-propoxyphenyl)methyl]-N',N'-diethylethane-1,2-diamine?
The IUPAC name of N-[(2-bromo-5-methoxy-4-propoxyphenyl)methyl]-N',N'-diethylethane-1,2-diamine (CID 66538759) is N-[(2-bromo-5-methoxy-4-propoxyphenyl)methyl]-N',N'-diethylethane-1,2-diamine.
What is the SMILES notation for N-[(2-bromo-5-methoxy-4-propoxyphenyl)methyl]-N',N'-diethylethane-1,2-diamine?
The canonical SMILES for N-[(2-bromo-5-methoxy-4-propoxyphenyl)methyl]-N',N'-diethylethane-1,2-diamine is CCCOc1cc(Br)c(CNCCN(CC)CC)cc1OC.
What is the InChIKey of N-[(2-bromo-5-methoxy-4-propoxyphenyl)methyl]-N',N'-diethylethane-1,2-diamine?
The InChIKey is ABTKOLMNNDGRGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29BrN2O2/c1-5-10-22-17-12-15(18)14(11-16(17)21-4)13-19-8-9-20(6-2)7-3/h11-12,19H,5-10,13H2,1-4H3.
What are the key properties of N-[(2-bromo-5-methoxy-4-propoxyphenyl)methyl]-N',N'-diethylethane-1,2-diamine?
N-[(2-bromo-5-methoxy-4-propoxyphenyl)methyl]-N',N'-diethylethane-1,2-diamine has a molecular weight of 373.34 g/mol, XLogP of 3.68, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-5-methoxy-4-propoxyphenyl)methyl]-N',N'-diethylethane-1,2-diamine is sourced from PubChem (CID 66538759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).