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

C18H33BrCl2N2O2 — CID 17215126

IUPACN-[(3-bromo-4,5-diethoxyphenyl)methyl]-N',N'-diethylpropane-1,3-diamine;dihydrochloride
SMILESCCOc1cc(CNCCCN(CC)CC)cc(Br)c1OCC.Cl.Cl
InChIInChI=1S/C18H31BrN2O2.2ClH/c1-5-21(6-2)11-9-10-20-14-15-12-16(19)18(23-8-4)17(13-15)22-7-3;;/h12-13,20H,5-11,14H2,1-4H3;2*1H
InChIKeyMYOSZBCXMAKOLQ-UHFFFAOYSA-N
MW460.28 g/mol
LogP4.91
Rot. Bonds12

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

N-[(3-bromo-4,5-diethoxyphenyl)methyl]-N',N'-diethylpropane-1,3-diamine;dihydrochloride (PubChem CID 17215126) has the molecular formula C18H33BrCl2N2O2 and a molecular weight of 460.28 g/mol. Its IUPAC name is N-[(3-bromo-4,5-diethoxyphenyl)methyl]-N',N'-diethylpropane-1,3-diamine;dihydrochloride.

Molecular Properties

Compound NameN-[(3-bromo-4,5-diethoxyphenyl)methyl]-N',N'-diethylpropane-1,3-diamine;dihydrochloride
PubChem CID17215126
Molecular FormulaC18H33BrCl2N2O2
Molecular Weight460.28 g/mol
Exact Mass458.11
IUPAC NameN-[(3-bromo-4,5-diethoxyphenyl)methyl]-N',N'-diethylpropane-1,3-diamine;dihydrochloride
SMILESCCOc1cc(CNCCCN(CC)CC)cc(Br)c1OCC.Cl.Cl
InChIInChI=1S/C18H31BrN2O2.2ClH/c1-5-21(6-2)11-9-10-20-14-15-12-16(19)18(23-8-4)17(13-15)22-7-3;;/h12-13,20H,5-11,14H2,1-4H3;2*1H
InChIKeyMYOSZBCXMAKOLQ-UHFFFAOYSA-N
XLogP4.91
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.28
LogP ≤ 54.91
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-4,5-dimethoxyphenyl)methyl]-N',N'-diethylpropane-1,3-diamine;dihydrochloride
CID 17215137
N-[(3-bromo-4-ethoxyphenyl)methyl]-N',N'-diethylpropane-1,3-diamine
CID 17215323
5-[(3-bromo-4,5-diethoxyphenyl)methylamino]pentan-1-ol
CID 17211678
N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-N',N'-dimethylpropane-1,3-diamine
CID 17159816
N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-N',N'-diethylpropane-1,3-diamine;dihydrochloride
CID 17214953
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-N',N'-dibutylpropane-1,3-diamine;dihydrochloride
CID 17214555
N-[(3-bromo-5-ethoxy-4-propoxyphenyl)methyl]butan-1-amine
CID 2217249
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
3-[(3,5-dibromo-4-ethoxyphenyl)methylamino]propan-1-ol
CID 43220362
N',N'-dibutyl-N-[(3-chloro-4,5-diethoxyphenyl)methyl]propane-1,3-diamine
CID 17214660
1-bromo-5-(bromomethyl)-2,3-diethoxybenzene
CID 43627282

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4,5-diethoxyphenyl)methyl]-N',N'-diethylpropane-1,3-diamine;dihydrochloride?
The IUPAC name of N-[(3-bromo-4,5-diethoxyphenyl)methyl]-N',N'-diethylpropane-1,3-diamine;dihydrochloride (CID 17215126) is N-[(3-bromo-4,5-diethoxyphenyl)methyl]-N',N'-diethylpropane-1,3-diamine;dihydrochloride.
What is the SMILES notation for N-[(3-bromo-4,5-diethoxyphenyl)methyl]-N',N'-diethylpropane-1,3-diamine;dihydrochloride?
The canonical SMILES for N-[(3-bromo-4,5-diethoxyphenyl)methyl]-N',N'-diethylpropane-1,3-diamine;dihydrochloride is CCOc1cc(CNCCCN(CC)CC)cc(Br)c1OCC.Cl.Cl.
What is the InChIKey of N-[(3-bromo-4,5-diethoxyphenyl)methyl]-N',N'-diethylpropane-1,3-diamine;dihydrochloride?
The InChIKey is MYOSZBCXMAKOLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31BrN2O2.2ClH/c1-5-21(6-2)11-9-10-20-14-15-12-16(19)18(23-8-4)17(13-15)22-7-3;;/h12-13,20H,5-11,14H2,1-4H3;2*1H.
What are the key properties of N-[(3-bromo-4,5-diethoxyphenyl)methyl]-N',N'-diethylpropane-1,3-diamine;dihydrochloride?
N-[(3-bromo-4,5-diethoxyphenyl)methyl]-N',N'-diethylpropane-1,3-diamine;dihydrochloride has a molecular weight of 460.28 g/mol, XLogP of 4.91, 12 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-diethoxyphenyl)methyl]-N',N'-diethylpropane-1,3-diamine;dihydrochloride is sourced from PubChem (CID 17215126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).