N'-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-N-methylpropane-1,3-diamine;dihydrochloride

C14H25BrCl2N2O2 — CID 17295766

IUPACN'-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-N-methylpropane-1,3-diamine;dihydrochloride
SMILESCCOc1cc(CNCCCNC)cc(Br)c1OC.Cl.Cl
InChIInChI=1S/C14H23BrN2O2.2ClH/c1-4-19-13-9-11(8-12(15)14(13)18-3)10-17-7-5-6-16-2;;/h8-9,16-17H,4-7,10H2,1-3H3;2*1H
InChIKeySVVVCVMISDLZTO-UHFFFAOYSA-N
MW404.18 g/mol
LogP3.40
Rot. Bonds9

About N'-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-N-methylpropane-1,3-diamine;dihydrochloride

N'-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-N-methylpropane-1,3-diamine;dihydrochloride (PubChem CID 17295766) has the molecular formula C14H25BrCl2N2O2 and a molecular weight of 404.18 g/mol. Its IUPAC name is N'-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-N-methylpropane-1,3-diamine;dihydrochloride.

Molecular Properties

Compound NameN'-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-N-methylpropane-1,3-diamine;dihydrochloride
PubChem CID17295766
Molecular FormulaC14H25BrCl2N2O2
Molecular Weight404.18 g/mol
Exact Mass402.05
IUPAC NameN'-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-N-methylpropane-1,3-diamine;dihydrochloride
SMILESCCOc1cc(CNCCCNC)cc(Br)c1OC.Cl.Cl
InChIInChI=1S/C14H23BrN2O2.2ClH/c1-4-19-13-9-11(8-12(15)14(13)18-3)10-17-7-5-6-16-2;;/h8-9,16-17H,4-7,10H2,1-3H3;2*1H
InChIKeySVVVCVMISDLZTO-UHFFFAOYSA-N
XLogP3.40
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.18
LogP ≤ 53.40
H-Bond Donors ≤ 52
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-ethoxy-4-methoxyphenyl)methyl]-2-methoxyethanamine;hydrochloride
CID 17295767
N'-[(3-bromo-5-methoxy-4-propoxyphenyl)methyl]-N-methylpropane-1,3-diamine
CID 29241878
N-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-2-phenylethanamine;hydrochloride
CID 17292071
N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]pentan-1-amine;hydrochloride
CID 17292240
N-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-2-(2-methoxyphenyl)ethanamine;hydrochloride
CID 17207346
N-[(3-bromo-5-ethoxy-4-propoxyphenyl)methyl]butan-1-amine
CID 2217249
N-[(3-bromo-4,5-diethoxyphenyl)methyl]-N',N'-diethylpropane-1,3-diamine;dihydrochloride
CID 17215126
1-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylamino]-2-methylpropan-2-ol
CID 119128629
5-[(3-bromo-4,5-diethoxyphenyl)methylamino]pentan-1-ol
CID 17211678
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-N',N'-diethylpropane-1,3-diamine;dihydrochloride
CID 17215137
N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-3-methylsulfanylpropan-1-amine
CID 63982106
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2-butoxyethanamine
CID 61170090

Frequently Asked Questions

What is the IUPAC name of N'-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-N-methylpropane-1,3-diamine;dihydrochloride?
The IUPAC name of N'-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-N-methylpropane-1,3-diamine;dihydrochloride (CID 17295766) is N'-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-N-methylpropane-1,3-diamine;dihydrochloride.
What is the SMILES notation for N'-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-N-methylpropane-1,3-diamine;dihydrochloride?
The canonical SMILES for N'-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-N-methylpropane-1,3-diamine;dihydrochloride is CCOc1cc(CNCCCNC)cc(Br)c1OC.Cl.Cl.
What is the InChIKey of N'-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-N-methylpropane-1,3-diamine;dihydrochloride?
The InChIKey is SVVVCVMISDLZTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BrN2O2.2ClH/c1-4-19-13-9-11(8-12(15)14(13)18-3)10-17-7-5-6-16-2;;/h8-9,16-17H,4-7,10H2,1-3H3;2*1H.
What are the key properties of N'-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-N-methylpropane-1,3-diamine;dihydrochloride?
N'-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-N-methylpropane-1,3-diamine;dihydrochloride has a molecular weight of 404.18 g/mol, XLogP of 3.40, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-N-methylpropane-1,3-diamine;dihydrochloride is sourced from PubChem (CID 17295766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).