N',N'-dibutyl-N-[(3-ethoxy-4-prop-2-enoxyphenyl)methyl]propane-1,3-diamine;dihydrochloride

C23H42Cl2N2O2 — CID 17214631

IUPACN',N'-dibutyl-N-[(3-ethoxy-4-prop-2-enoxyphenyl)methyl]propane-1,3-diamine;dihydrochloride
SMILESC=CCOc1ccc(CNCCCN(CCCC)CCCC)cc1OCC.Cl.Cl
InChIInChI=1S/C23H40N2O2.2ClH/c1-5-9-15-25(16-10-6-2)17-11-14-24-20-21-12-13-22(27-18-7-3)23(19-21)26-8-4;;/h7,12-13,19,24H,3,5-6,8-11,14-18,20H2,1-2,4H3;2*1H
InChIKeyOPXBCDAAMCMBNN-UHFFFAOYSA-N
MW449.51 g/mol
LogP5.88
Rot. Bonds17

About N',N'-dibutyl-N-[(3-ethoxy-4-prop-2-enoxyphenyl)methyl]propane-1,3-diamine;dihydrochloride

N',N'-dibutyl-N-[(3-ethoxy-4-prop-2-enoxyphenyl)methyl]propane-1,3-diamine;dihydrochloride (PubChem CID 17214631) has the molecular formula C23H42Cl2N2O2 and a molecular weight of 449.51 g/mol. Its IUPAC name is N',N'-dibutyl-N-[(3-ethoxy-4-prop-2-enoxyphenyl)methyl]propane-1,3-diamine;dihydrochloride.

Molecular Properties

Compound NameN',N'-dibutyl-N-[(3-ethoxy-4-prop-2-enoxyphenyl)methyl]propane-1,3-diamine;dihydrochloride
PubChem CID17214631
Molecular FormulaC23H42Cl2N2O2
Molecular Weight449.51 g/mol
Exact Mass448.26
IUPAC NameN',N'-dibutyl-N-[(3-ethoxy-4-prop-2-enoxyphenyl)methyl]propane-1,3-diamine;dihydrochloride
SMILESC=CCOc1ccc(CNCCCN(CCCC)CCCC)cc1OCC.Cl.Cl
InChIInChI=1S/C23H40N2O2.2ClH/c1-5-9-15-25(16-10-6-2)17-11-14-24-20-21-12-13-22(27-18-7-3)23(19-21)26-8-4;;/h7,12-13,19,24H,3,5-6,8-11,14-18,20H2,1-2,4H3;2*1H
InChIKeyOPXBCDAAMCMBNN-UHFFFAOYSA-N
XLogP5.88
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.51
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[(3-ethoxy-4-prop-2-enoxyphenyl)methyl]butan-1-amine;hydrochloride
CID 2959787
2-[4-[[3-(dibutylamino)propylamino]methyl]-2-ethoxyphenoxy]ethanol
CID 29242019
N',N'-dibutyl-N-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]propane-1,3-diamine;dihydrochloride
CID 17214531
4-[(3-ethoxy-4-prop-2-enoxyphenyl)methylamino]butanoic acid
CID 102536561
N',N'-dibutyl-N-[(3,4-dimethoxyphenyl)methyl]propane-1,3-diamine;dihydrochloride
CID 17214443
N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]hexan-1-amine
CID 4716850
N',N'-dibutyl-N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]propane-1,3-diamine
CID 17214534
2-[4-[[3-(dibutylamino)propylamino]methyl]-2-methoxyphenoxy]ethanol;dihydrochloride
CID 17214902
N-[(3-ethoxy-4-prop-2-enoxyphenyl)methyl]-1-pyridin-4-ylmethanamine;hydrochloride
CID 6457782
5-[(3,4-diethoxyphenyl)methylamino]pentan-1-ol;hydrochloride
CID 17211681
N-[(4-methoxy-3-prop-2-enoxyphenyl)methyl]propan-1-amine
CID 60883199
1-[3-[(3-ethoxy-4-prop-2-enoxyphenyl)methylamino]propyl]pyrrolidin-2-one;hydrochloride
CID 17212068

Frequently Asked Questions

What is the IUPAC name of N',N'-dibutyl-N-[(3-ethoxy-4-prop-2-enoxyphenyl)methyl]propane-1,3-diamine;dihydrochloride?
The IUPAC name of N',N'-dibutyl-N-[(3-ethoxy-4-prop-2-enoxyphenyl)methyl]propane-1,3-diamine;dihydrochloride (CID 17214631) is N',N'-dibutyl-N-[(3-ethoxy-4-prop-2-enoxyphenyl)methyl]propane-1,3-diamine;dihydrochloride.
What is the SMILES notation for N',N'-dibutyl-N-[(3-ethoxy-4-prop-2-enoxyphenyl)methyl]propane-1,3-diamine;dihydrochloride?
The canonical SMILES for N',N'-dibutyl-N-[(3-ethoxy-4-prop-2-enoxyphenyl)methyl]propane-1,3-diamine;dihydrochloride is C=CCOc1ccc(CNCCCN(CCCC)CCCC)cc1OCC.Cl.Cl.
What is the InChIKey of N',N'-dibutyl-N-[(3-ethoxy-4-prop-2-enoxyphenyl)methyl]propane-1,3-diamine;dihydrochloride?
The InChIKey is OPXBCDAAMCMBNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40N2O2.2ClH/c1-5-9-15-25(16-10-6-2)17-11-14-24-20-21-12-13-22(27-18-7-3)23(19-21)26-8-4;;/h7,12-13,19,24H,3,5-6,8-11,14-18,20H2,1-2,4H3;2*1H.
What are the key properties of N',N'-dibutyl-N-[(3-ethoxy-4-prop-2-enoxyphenyl)methyl]propane-1,3-diamine;dihydrochloride?
N',N'-dibutyl-N-[(3-ethoxy-4-prop-2-enoxyphenyl)methyl]propane-1,3-diamine;dihydrochloride has a molecular weight of 449.51 g/mol, XLogP of 5.88, 17 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-ethoxy-4-prop-2-enoxyphenyl)methyl]propane-1,3-diamine;dihydrochloride is sourced from PubChem (CID 17214631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).