N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-N',N'-diethylpropane-1,3-diamine;dihydrochloride

C16H29BrCl2N2O2 — CID 17215137

IUPACN-[(3-bromo-4,5-dimethoxyphenyl)methyl]-N',N'-diethylpropane-1,3-diamine;dihydrochloride
SMILESCCN(CC)CCCNCc1cc(Br)c(OC)c(OC)c1.Cl.Cl
InChIInChI=1S/C16H27BrN2O2.2ClH/c1-5-19(6-2)9-7-8-18-12-13-10-14(17)16(21-4)15(11-13)20-3;;/h10-11,18H,5-9,12H2,1-4H3;2*1H
InChIKeyHXZSYFFUGRQQME-UHFFFAOYSA-N
MW432.23 g/mol
LogP4.13
Rot. Bonds10

About N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-N',N'-diethylpropane-1,3-diamine;dihydrochloride

N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-N',N'-diethylpropane-1,3-diamine;dihydrochloride (PubChem CID 17215137) has the molecular formula C16H29BrCl2N2O2 and a molecular weight of 432.23 g/mol. Its IUPAC name is N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-N',N'-diethylpropane-1,3-diamine;dihydrochloride.

Molecular Properties

Compound NameN-[(3-bromo-4,5-dimethoxyphenyl)methyl]-N',N'-diethylpropane-1,3-diamine;dihydrochloride
PubChem CID17215137
Molecular FormulaC16H29BrCl2N2O2
Molecular Weight432.23 g/mol
Exact Mass430.08
IUPAC NameN-[(3-bromo-4,5-dimethoxyphenyl)methyl]-N',N'-diethylpropane-1,3-diamine;dihydrochloride
SMILESCCN(CC)CCCNCc1cc(Br)c(OC)c(OC)c1.Cl.Cl
InChIInChI=1S/C16H27BrN2O2.2ClH/c1-5-19(6-2)9-7-8-18-12-13-10-14(17)16(21-4)15(11-13)20-3;;/h10-11,18H,5-9,12H2,1-4H3;2*1H
InChIKeyHXZSYFFUGRQQME-UHFFFAOYSA-N
XLogP4.13
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.23
LogP ≤ 54.13
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-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-N',N'-diethylpropane-1,3-diamine;dihydrochloride
CID 17214953
N-[(3-bromo-4,5-diethoxyphenyl)methyl]-N',N'-diethylpropane-1,3-diamine;dihydrochloride
CID 17215126
N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-N',N'-dibutylpropane-1,3-diamine
CID 17214767
N-[(3,5-dichloro-4-methoxyphenyl)methyl]-N',N'-diethylpropane-1,3-diamine
CID 29241597
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2-butoxyethanamine
CID 61170090
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-3-methylsulfinylpropan-1-amine
CID 115632780
2-[2-[(3-bromo-4,5-dimethoxyphenyl)methylamino]ethoxy]ethanol;hydrochloride
CID 17155495
N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]pentan-1-amine;hydrochloride
CID 17292240
N'-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-N-methylpropane-1,3-diamine;dihydrochloride
CID 17295766
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2-[2-(dimethylamino)ethoxy]ethanamine
CID 103080764
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-3-pyrazol-1-ylpropan-1-amine
CID 115592087
3-[(3,5-dibromo-4-methoxyphenyl)methylamino]propan-1-ol
CID 43770585

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-N',N'-diethylpropane-1,3-diamine;dihydrochloride?
The IUPAC name of N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-N',N'-diethylpropane-1,3-diamine;dihydrochloride (CID 17215137) is N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-N',N'-diethylpropane-1,3-diamine;dihydrochloride.
What is the SMILES notation for N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-N',N'-diethylpropane-1,3-diamine;dihydrochloride?
The canonical SMILES for N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-N',N'-diethylpropane-1,3-diamine;dihydrochloride is CCN(CC)CCCNCc1cc(Br)c(OC)c(OC)c1.Cl.Cl.
What is the InChIKey of N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-N',N'-diethylpropane-1,3-diamine;dihydrochloride?
The InChIKey is HXZSYFFUGRQQME-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27BrN2O2.2ClH/c1-5-19(6-2)9-7-8-18-12-13-10-14(17)16(21-4)15(11-13)20-3;;/h10-11,18H,5-9,12H2,1-4H3;2*1H.
What are the key properties of N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-N',N'-diethylpropane-1,3-diamine;dihydrochloride?
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-N',N'-diethylpropane-1,3-diamine;dihydrochloride has a molecular weight of 432.23 g/mol, XLogP of 4.13, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-N',N'-diethylpropane-1,3-diamine;dihydrochloride is sourced from PubChem (CID 17215137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).