N',N'-dibutyl-N-[(2,3-dimethoxyphenyl)methyl]propane-1,3-diamine;dihydrochloride

C20H38Cl2N2O2 — CID 17214645

IUPACN',N'-dibutyl-N-[(2,3-dimethoxyphenyl)methyl]propane-1,3-diamine;dihydrochloride
SMILESCCCCN(CCCC)CCCNCc1cccc(OC)c1OC.Cl.Cl
InChIInChI=1S/C20H36N2O2.2ClH/c1-5-7-14-22(15-8-6-2)16-10-13-21-17-18-11-9-12-19(23-3)20(18)24-4;;/h9,11-12,21H,5-8,10,13-17H2,1-4H3;2*1H
InChIKeyKCHRSCGPEBXKRF-UHFFFAOYSA-N
MW409.44 g/mol
LogP4.93
Rot. Bonds14

About N',N'-dibutyl-N-[(2,3-dimethoxyphenyl)methyl]propane-1,3-diamine;dihydrochloride

N',N'-dibutyl-N-[(2,3-dimethoxyphenyl)methyl]propane-1,3-diamine;dihydrochloride (PubChem CID 17214645) has the molecular formula C20H38Cl2N2O2 and a molecular weight of 409.44 g/mol. Its IUPAC name is N',N'-dibutyl-N-[(2,3-dimethoxyphenyl)methyl]propane-1,3-diamine;dihydrochloride.

Molecular Properties

Compound NameN',N'-dibutyl-N-[(2,3-dimethoxyphenyl)methyl]propane-1,3-diamine;dihydrochloride
PubChem CID17214645
Molecular FormulaC20H38Cl2N2O2
Molecular Weight409.44 g/mol
Exact Mass408.23
IUPAC NameN',N'-dibutyl-N-[(2,3-dimethoxyphenyl)methyl]propane-1,3-diamine;dihydrochloride
SMILESCCCCN(CCCC)CCCNCc1cccc(OC)c1OC.Cl.Cl
InChIInChI=1S/C20H36N2O2.2ClH/c1-5-7-14-22(15-8-6-2)16-10-13-21-17-18-11-9-12-19(23-3)20(18)24-4;;/h9,11-12,21H,5-8,10,13-17H2,1-4H3;2*1H
InChIKeyKCHRSCGPEBXKRF-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

N',N'-dibutyl-N-[(2-methoxyphenyl)methyl]propane-1,3-diamine;dihydrochloride
CID 17214523
N-[(2,3-dimethoxyphenyl)methyl]propan-1-amine
CID 4717511
N-[(3-ethoxy-2-methoxyphenyl)methyl]-N',N'-dimethylpropane-1,3-diamine
CID 43220481
5-[(2,3-dimethoxyphenyl)methylamino]pentan-1-ol
CID 17206697
N-[(2,3-dimethoxyphenyl)methyl]-3-methoxypropan-1-amine
CID 17206692
N'-[(2,3-dimethoxyphenyl)methyl]ethane-1,2-diamine
CID 60888346
2-[(2,3-dimethoxyphenyl)methylamino]ethanol
CID 4717256
N-[(2,3-dimethoxyphenyl)methyl]-2-methoxyethanamine;hydrochloride
CID 17295657
N-[(3-methoxy-2-propan-2-yloxyphenyl)methyl]butan-1-amine
CID 39355523
N-[(2-hexoxy-3-methoxyphenyl)methyl]hexan-1-amine
CID 54805393
N-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-N',N'-diethylpropane-1,3-diamine;dihydrochloride
CID 17214963
N',N'-dibutyl-N-[(2-methylphenyl)methyl]propane-1,3-diamine;dihydrochloride
CID 17214735

Frequently Asked Questions

What is the IUPAC name of N',N'-dibutyl-N-[(2,3-dimethoxyphenyl)methyl]propane-1,3-diamine;dihydrochloride?
The IUPAC name of N',N'-dibutyl-N-[(2,3-dimethoxyphenyl)methyl]propane-1,3-diamine;dihydrochloride (CID 17214645) is N',N'-dibutyl-N-[(2,3-dimethoxyphenyl)methyl]propane-1,3-diamine;dihydrochloride.
What is the SMILES notation for N',N'-dibutyl-N-[(2,3-dimethoxyphenyl)methyl]propane-1,3-diamine;dihydrochloride?
The canonical SMILES for N',N'-dibutyl-N-[(2,3-dimethoxyphenyl)methyl]propane-1,3-diamine;dihydrochloride is CCCCN(CCCC)CCCNCc1cccc(OC)c1OC.Cl.Cl.
What is the InChIKey of N',N'-dibutyl-N-[(2,3-dimethoxyphenyl)methyl]propane-1,3-diamine;dihydrochloride?
The InChIKey is KCHRSCGPEBXKRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N2O2.2ClH/c1-5-7-14-22(15-8-6-2)16-10-13-21-17-18-11-9-12-19(23-3)20(18)24-4;;/h9,11-12,21H,5-8,10,13-17H2,1-4H3;2*1H.
What are the key properties of N',N'-dibutyl-N-[(2,3-dimethoxyphenyl)methyl]propane-1,3-diamine;dihydrochloride?
N',N'-dibutyl-N-[(2,3-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-[(2,3-dimethoxyphenyl)methyl]propane-1,3-diamine;dihydrochloride is sourced from PubChem (CID 17214645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).