N-[(5-bromo-3-methoxy-2-phenylmethoxyphenyl)methyl]-N',N'-dibutylpropane-1,3-diamine;dihydrochloride

C26H41BrCl2N2O2 — CID 17214854

IUPACN-[(5-bromo-3-methoxy-2-phenylmethoxyphenyl)methyl]-N',N'-dibutylpropane-1,3-diamine;dihydrochloride
SMILESCCCCN(CCCC)CCCNCc1cc(Br)cc(OC)c1OCc1ccccc1.Cl.Cl
InChIInChI=1S/C26H39BrN2O2.2ClH/c1-4-6-15-29(16-7-5-2)17-11-14-28-20-23-18-24(27)19-25(30-3)26(23)31-21-22-12-9-8-10-13-22;;/h8-10,12-13,18-19,28H,4-7,11,14-17,20-21H2,1-3H3;2*1H
InChIKeyGWWFIJSYZKHLCG-UHFFFAOYSA-N
MW564.44 g/mol
LogP7.26
Rot. Bonds16

About N-[(5-bromo-3-methoxy-2-phenylmethoxyphenyl)methyl]-N',N'-dibutylpropane-1,3-diamine;dihydrochloride

N-[(5-bromo-3-methoxy-2-phenylmethoxyphenyl)methyl]-N',N'-dibutylpropane-1,3-diamine;dihydrochloride (PubChem CID 17214854) has the molecular formula C26H41BrCl2N2O2 and a molecular weight of 564.44 g/mol. Its IUPAC name is N-[(5-bromo-3-methoxy-2-phenylmethoxyphenyl)methyl]-N',N'-dibutylpropane-1,3-diamine;dihydrochloride.

Molecular Properties

Compound NameN-[(5-bromo-3-methoxy-2-phenylmethoxyphenyl)methyl]-N',N'-dibutylpropane-1,3-diamine;dihydrochloride
PubChem CID17214854
Molecular FormulaC26H41BrCl2N2O2
Molecular Weight564.44 g/mol
Exact Mass562.17
IUPAC NameN-[(5-bromo-3-methoxy-2-phenylmethoxyphenyl)methyl]-N',N'-dibutylpropane-1,3-diamine;dihydrochloride
SMILESCCCCN(CCCC)CCCNCc1cc(Br)cc(OC)c1OCc1ccccc1.Cl.Cl
InChIInChI=1S/C26H39BrN2O2.2ClH/c1-4-6-15-29(16-7-5-2)17-11-14-28-20-23-18-24(27)19-25(30-3)26(23)31-21-22-12-9-8-10-13-22;;/h8-10,12-13,18-19,28H,4-7,11,14-17,20-21H2,1-3H3;2*1H
InChIKeyGWWFIJSYZKHLCG-UHFFFAOYSA-N
XLogP7.26
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.44
LogP ≤ 57.26
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-[(5-bromo-3-methoxy-2-phenylmethoxyphenyl)methyl]-3-propan-2-yloxypropan-1-amine;hydrochloride
CID 17209150
N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-N',N'-diethylpropane-1,3-diamine;dihydrochloride
CID 17214953
N-[(5-chloro-3-methoxy-2-phenylmethoxyphenyl)methyl]heptan-1-amine;hydrochloride
CID 17157734
N-[(5-bromo-3-methoxy-2-phenylmethoxyphenyl)methyl]-2-(4-chlorophenyl)ethanamine
CID 17208752
N-[(5-bromo-3-methoxy-2-phenylmethoxyphenyl)methyl]-1-pyridin-3-ylmethanamine;hydrochloride
CID 17157325
N',N'-dibutyl-N-[(2-methoxyphenyl)methyl]propane-1,3-diamine;dihydrochloride
CID 17214523
N'-[(5-chloro-3-methoxy-2-phenylmethoxyphenyl)methyl]-N-ethylpropane-1,3-diamine;dihydrochloride
CID 17215795
N',N'-dibutyl-N-[(5-chloro-2-phenylmethoxyphenyl)methyl]propane-1,3-diamine
CID 17214610
5-[(5-chloro-3-methoxy-2-phenylmethoxyphenyl)methylamino]pentan-1-ol;hydrochloride
CID 17211831
N',N'-dibutyl-N-[(4-phenylmethoxyphenyl)methyl]propane-1,3-diamine;dihydrochloride
CID 17214463
5-bromo-1,3-dimethoxy-2-phenylmethoxybenzene
CID 71601563
5-bromo-1-(chloromethyl)-3-methoxy-2-phenylmethoxybenzene
CID 146277743

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-3-methoxy-2-phenylmethoxyphenyl)methyl]-N',N'-dibutylpropane-1,3-diamine;dihydrochloride?
The IUPAC name of N-[(5-bromo-3-methoxy-2-phenylmethoxyphenyl)methyl]-N',N'-dibutylpropane-1,3-diamine;dihydrochloride (CID 17214854) is N-[(5-bromo-3-methoxy-2-phenylmethoxyphenyl)methyl]-N',N'-dibutylpropane-1,3-diamine;dihydrochloride.
What is the SMILES notation for N-[(5-bromo-3-methoxy-2-phenylmethoxyphenyl)methyl]-N',N'-dibutylpropane-1,3-diamine;dihydrochloride?
The canonical SMILES for N-[(5-bromo-3-methoxy-2-phenylmethoxyphenyl)methyl]-N',N'-dibutylpropane-1,3-diamine;dihydrochloride is CCCCN(CCCC)CCCNCc1cc(Br)cc(OC)c1OCc1ccccc1.Cl.Cl.
What is the InChIKey of N-[(5-bromo-3-methoxy-2-phenylmethoxyphenyl)methyl]-N',N'-dibutylpropane-1,3-diamine;dihydrochloride?
The InChIKey is GWWFIJSYZKHLCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39BrN2O2.2ClH/c1-4-6-15-29(16-7-5-2)17-11-14-28-20-23-18-24(27)19-25(30-3)26(23)31-21-22-12-9-8-10-13-22;;/h8-10,12-13,18-19,28H,4-7,11,14-17,20-21H2,1-3H3;2*1H.
What are the key properties of N-[(5-bromo-3-methoxy-2-phenylmethoxyphenyl)methyl]-N',N'-dibutylpropane-1,3-diamine;dihydrochloride?
N-[(5-bromo-3-methoxy-2-phenylmethoxyphenyl)methyl]-N',N'-dibutylpropane-1,3-diamine;dihydrochloride has a molecular weight of 564.44 g/mol, XLogP of 7.26, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-3-methoxy-2-phenylmethoxyphenyl)methyl]-N',N'-dibutylpropane-1,3-diamine;dihydrochloride is sourced from PubChem (CID 17214854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).