N',N'-dibutyl-N-[(3,4-dimethoxyphenyl)methyl]propane-1,3-diamine;dihydrochloride

C20H38Cl2N2O2 — CID 17214443

IUPACN',N'-dibutyl-N-[(3,4-dimethoxyphenyl)methyl]propane-1,3-diamine;dihydrochloride
SMILESCCCCN(CCCC)CCCNCc1ccc(OC)c(OC)c1.Cl.Cl
InChIInChI=1S/C20H36N2O2.2ClH/c1-5-7-13-22(14-8-6-2)15-9-12-21-17-18-10-11-19(23-3)20(16-18)24-4;;/h10-11,16,21H,5-9,12-15,17H2,1-4H3;2*1H
InChIKeyIBUMOYHQHVJDBC-UHFFFAOYSA-N
MW409.44 g/mol
LogP4.93
Rot. Bonds14

About N',N'-dibutyl-N-[(3,4-dimethoxyphenyl)methyl]propane-1,3-diamine;dihydrochloride

N',N'-dibutyl-N-[(3,4-dimethoxyphenyl)methyl]propane-1,3-diamine;dihydrochloride (PubChem CID 17214443) has the molecular formula C20H38Cl2N2O2 and a molecular weight of 409.44 g/mol. Its IUPAC name is N',N'-dibutyl-N-[(3,4-dimethoxyphenyl)methyl]propane-1,3-diamine;dihydrochloride.

Molecular Properties

Compound NameN',N'-dibutyl-N-[(3,4-dimethoxyphenyl)methyl]propane-1,3-diamine;dihydrochloride
PubChem CID17214443
Molecular FormulaC20H38Cl2N2O2
Molecular Weight409.44 g/mol
Exact Mass408.23
IUPAC NameN',N'-dibutyl-N-[(3,4-dimethoxyphenyl)methyl]propane-1,3-diamine;dihydrochloride
SMILESCCCCN(CCCC)CCCNCc1ccc(OC)c(OC)c1.Cl.Cl
InChIInChI=1S/C20H36N2O2.2ClH/c1-5-7-13-22(14-8-6-2)15-9-12-21-17-18-10-11-19(23-3)20(16-18)24-4;;/h10-11,16,21H,5-9,12-15,17H2,1-4H3;2*1H
InChIKeyIBUMOYHQHVJDBC-UHFFFAOYSA-N
XLogP4.93
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 54.93
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

2-[4-[[3-(dibutylamino)propylamino]methyl]-2-methoxyphenoxy]ethanol;dihydrochloride
CID 17214902
N-[(3,4-dimethoxyphenyl)methyl]heptan-1-amine;hydrochloride
CID 17291147
N',N'-dibutyl-N-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]propane-1,3-diamine;dihydrochloride
CID 17214703
N',N'-dibutyl-N-[[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]propane-1,3-diamine;dihydrochloride
CID 17214711
3-butoxy-N-[(3,4-dimethoxyphenyl)methyl]propan-1-amine
CID 17207562
N'-[(3,4-dimethoxyphenyl)methyl]-N-methylpropane-1,3-diamine;dihydrochloride
CID 17294501
N',N'-dibutyl-N-[(3-ethoxy-4-prop-2-enoxyphenyl)methyl]propane-1,3-diamine;dihydrochloride
CID 17214631
N-[(3-ethoxy-4-methoxyphenyl)methyl]pentan-1-amine
CID 4717536
2-[4-[[3-(dibutylamino)propylamino]methyl]-2-ethoxyphenoxy]ethanol
CID 29242019
N',N'-diethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]propane-1,3-diamine
CID 43235528
N',N'-dibutyl-N-[(2-methoxyphenyl)methyl]propane-1,3-diamine;dihydrochloride
CID 17214523
N-[(4-butoxy-3-methoxyphenyl)methyl]hexan-1-amine
CID 54805178

Frequently Asked Questions

What is the IUPAC name of N',N'-dibutyl-N-[(3,4-dimethoxyphenyl)methyl]propane-1,3-diamine;dihydrochloride?
The IUPAC name of N',N'-dibutyl-N-[(3,4-dimethoxyphenyl)methyl]propane-1,3-diamine;dihydrochloride (CID 17214443) is N',N'-dibutyl-N-[(3,4-dimethoxyphenyl)methyl]propane-1,3-diamine;dihydrochloride.
What is the SMILES notation for N',N'-dibutyl-N-[(3,4-dimethoxyphenyl)methyl]propane-1,3-diamine;dihydrochloride?
The canonical SMILES for N',N'-dibutyl-N-[(3,4-dimethoxyphenyl)methyl]propane-1,3-diamine;dihydrochloride is CCCCN(CCCC)CCCNCc1ccc(OC)c(OC)c1.Cl.Cl.
What is the InChIKey of N',N'-dibutyl-N-[(3,4-dimethoxyphenyl)methyl]propane-1,3-diamine;dihydrochloride?
The InChIKey is IBUMOYHQHVJDBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N2O2.2ClH/c1-5-7-13-22(14-8-6-2)15-9-12-21-17-18-10-11-19(23-3)20(16-18)24-4;;/h10-11,16,21H,5-9,12-15,17H2,1-4H3;2*1H.
What are the key properties of N',N'-dibutyl-N-[(3,4-dimethoxyphenyl)methyl]propane-1,3-diamine;dihydrochloride?
N',N'-dibutyl-N-[(3,4-dimethoxyphenyl)methyl]propane-1,3-diamine;dihydrochloride has a molecular weight of 409.44 g/mol, XLogP of 4.93, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-dibutyl-N-[(3,4-dimethoxyphenyl)methyl]propane-1,3-diamine;dihydrochloride is sourced from PubChem (CID 17214443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).