N',N'-dibutyl-N-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methyl]propane-1,3-diamine

C24H42N2O2 — CID 17214907

IUPACN',N'-dibutyl-N-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methyl]propane-1,3-diamine
SMILESC=CCc1cc(CNCCCN(CCCC)CCCC)cc(OC)c1OCC
InChIInChI=1S/C24H42N2O2/c1-6-10-15-26(16-11-7-2)17-12-14-25-20-21-18-22(13-8-3)24(28-9-4)23(19-21)27-5/h8,18-19,25H,3,6-7,9-17,20H2,1-2,4-5H3
InChIKeyPWSJKTXZQRGNLP-UHFFFAOYSA-N
MW390.61 g/mol
LogP5.20
Rot. Bonds17

About N',N'-dibutyl-N-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methyl]propane-1,3-diamine

N',N'-dibutyl-N-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methyl]propane-1,3-diamine (PubChem CID 17214907) has the molecular formula C24H42N2O2 and a molecular weight of 390.61 g/mol. Its IUPAC name is N',N'-dibutyl-N-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methyl]propane-1,3-diamine.

Molecular Properties

Compound NameN',N'-dibutyl-N-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methyl]propane-1,3-diamine
PubChem CID17214907
Molecular FormulaC24H42N2O2
Molecular Weight390.61 g/mol
Exact Mass390.32
IUPAC NameN',N'-dibutyl-N-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methyl]propane-1,3-diamine
SMILESC=CCc1cc(CNCCCN(CCCC)CCCC)cc(OC)c1OCC
InChIInChI=1S/C24H42N2O2/c1-6-10-15-26(16-11-7-2)17-12-14-25-20-21-18-22(13-8-3)24(28-9-4)23(19-21)27-5/h8,18-19,25H,3,6-7,9-17,20H2,1-2,4-5H3
InChIKeyPWSJKTXZQRGNLP-UHFFFAOYSA-N
XLogP5.20
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.61
LogP ≤ 55.20
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

2-[3-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methylamino]propylamino]ethanol
CID 17214431
N'-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methyl]-N-ethylpropane-1,3-diamine;dihydrochloride
CID 17215845
N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-N',N'-dibutylpropane-1,3-diamine
CID 17214767
2-(4-chlorophenyl)-N-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methyl]ethanamine
CID 17208796
N-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methyl]-1-(4-fluorophenyl)methanamine
CID 17213394
N',N'-dibutyl-N-[(3-chloro-4,5-diethoxyphenyl)methyl]propane-1,3-diamine
CID 17214660
N',N'-dibutyl-N-[(3-ethoxy-4-prop-2-enoxyphenyl)methyl]propane-1,3-diamine;dihydrochloride
CID 17214631
N-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methyl]propan-2-amine;hydrochloride
CID 17213427
N-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methyl]butan-2-amine
CID 17213374
N-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methyl]-1-(furan-2-yl)methanamine
CID 17213414
N',N'-dibutyl-N-[(3,4-dimethoxyphenyl)methyl]propane-1,3-diamine;dihydrochloride
CID 17214443
N-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]propan-1-amine
CID 43516566

Frequently Asked Questions

What is the IUPAC name of N',N'-dibutyl-N-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methyl]propane-1,3-diamine?
The IUPAC name of N',N'-dibutyl-N-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methyl]propane-1,3-diamine (CID 17214907) is N',N'-dibutyl-N-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methyl]propane-1,3-diamine.
What is the SMILES notation for N',N'-dibutyl-N-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methyl]propane-1,3-diamine?
The canonical SMILES for N',N'-dibutyl-N-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methyl]propane-1,3-diamine is C=CCc1cc(CNCCCN(CCCC)CCCC)cc(OC)c1OCC.
What is the InChIKey of N',N'-dibutyl-N-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methyl]propane-1,3-diamine?
The InChIKey is PWSJKTXZQRGNLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42N2O2/c1-6-10-15-26(16-11-7-2)17-12-14-25-20-21-18-22(13-8-3)24(28-9-4)23(19-21)27-5/h8,18-19,25H,3,6-7,9-17,20H2,1-2,4-5H3.
What are the key properties of N',N'-dibutyl-N-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methyl]propane-1,3-diamine?
N',N'-dibutyl-N-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methyl]propane-1,3-diamine has a molecular weight of 390.61 g/mol, XLogP of 5.20, 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-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methyl]propane-1,3-diamine is sourced from PubChem (CID 17214907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).