N-[(2-bromo-5-ethoxy-4-propoxyphenyl)methyl]-N',N'-dimethylethane-1,2-diamine;hydrochloride

C16H28BrClN2O2 — CID 2960172

IUPACN-[(2-bromo-5-ethoxy-4-propoxyphenyl)methyl]-N',N'-dimethylethane-1,2-diamine;hydrochloride
SMILESCCCOc1cc(Br)c(CNCCN(C)C)cc1OCC.Cl
InChIInChI=1S/C16H27BrN2O2.ClH/c1-5-9-21-16-11-14(17)13(10-15(16)20-6-2)12-18-7-8-19(3)4;/h10-11,18H,5-9,12H2,1-4H3;1H
InChIKeyARQFXTGKYMCYIR-UHFFFAOYSA-N
MW395.77 g/mol
LogP3.71
Rot. Bonds10

About N-[(2-bromo-5-ethoxy-4-propoxyphenyl)methyl]-N',N'-dimethylethane-1,2-diamine;hydrochloride

N-[(2-bromo-5-ethoxy-4-propoxyphenyl)methyl]-N',N'-dimethylethane-1,2-diamine;hydrochloride (PubChem CID 2960172) has the molecular formula C16H28BrClN2O2 and a molecular weight of 395.77 g/mol. Its IUPAC name is N-[(2-bromo-5-ethoxy-4-propoxyphenyl)methyl]-N',N'-dimethylethane-1,2-diamine;hydrochloride.

Molecular Properties

Compound NameN-[(2-bromo-5-ethoxy-4-propoxyphenyl)methyl]-N',N'-dimethylethane-1,2-diamine;hydrochloride
PubChem CID2960172
Molecular FormulaC16H28BrClN2O2
Molecular Weight395.77 g/mol
Exact Mass394.10
IUPAC NameN-[(2-bromo-5-ethoxy-4-propoxyphenyl)methyl]-N',N'-dimethylethane-1,2-diamine;hydrochloride
SMILESCCCOc1cc(Br)c(CNCCN(C)C)cc1OCC.Cl
InChIInChI=1S/C16H27BrN2O2.ClH/c1-5-9-21-16-11-14(17)13(10-15(16)20-6-2)12-18-7-8-19(3)4;/h10-11,18H,5-9,12H2,1-4H3;1H
InChIKeyARQFXTGKYMCYIR-UHFFFAOYSA-N
XLogP3.71
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.77
LogP ≤ 53.71
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-propoxyphenyl)methyl]-3-methylbutan-1-amine
CID 66533927
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
N-[(2-bromo-5-ethoxy-4-propoxyphenyl)methyl]-2-(2-methoxyphenyl)ethanamine
CID 66533900
N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-N',N'-dimethylethane-1,2-diamine
CID 66538326
N-[(3-bromo-4-propoxyphenyl)methyl]-N',N'-dimethylethane-1,2-diamine
CID 29241395
2-[2-[(2-bromo-4,5-diethoxyphenyl)methylamino]ethoxy]ethanol
CID 66533831
N-[(2-bromo-5-ethoxy-4-propoxyphenyl)methyl]cyclopentanamine
CID 66525622
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
2-[5-bromo-2-ethoxy-4-(propylaminomethyl)phenoxy]acetamide
CID 2240591

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-5-ethoxy-4-propoxyphenyl)methyl]-N',N'-dimethylethane-1,2-diamine;hydrochloride?
The IUPAC name of N-[(2-bromo-5-ethoxy-4-propoxyphenyl)methyl]-N',N'-dimethylethane-1,2-diamine;hydrochloride (CID 2960172) is N-[(2-bromo-5-ethoxy-4-propoxyphenyl)methyl]-N',N'-dimethylethane-1,2-diamine;hydrochloride.
What is the SMILES notation for N-[(2-bromo-5-ethoxy-4-propoxyphenyl)methyl]-N',N'-dimethylethane-1,2-diamine;hydrochloride?
The canonical SMILES for N-[(2-bromo-5-ethoxy-4-propoxyphenyl)methyl]-N',N'-dimethylethane-1,2-diamine;hydrochloride is CCCOc1cc(Br)c(CNCCN(C)C)cc1OCC.Cl.
What is the InChIKey of N-[(2-bromo-5-ethoxy-4-propoxyphenyl)methyl]-N',N'-dimethylethane-1,2-diamine;hydrochloride?
The InChIKey is ARQFXTGKYMCYIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27BrN2O2.ClH/c1-5-9-21-16-11-14(17)13(10-15(16)20-6-2)12-18-7-8-19(3)4;/h10-11,18H,5-9,12H2,1-4H3;1H.
What are the key properties of N-[(2-bromo-5-ethoxy-4-propoxyphenyl)methyl]-N',N'-dimethylethane-1,2-diamine;hydrochloride?
N-[(2-bromo-5-ethoxy-4-propoxyphenyl)methyl]-N',N'-dimethylethane-1,2-diamine;hydrochloride has a molecular weight of 395.77 g/mol, XLogP of 3.71, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-5-ethoxy-4-propoxyphenyl)methyl]-N',N'-dimethylethane-1,2-diamine;hydrochloride is sourced from PubChem (CID 2960172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).