2-ethenoxy-N,N'-bis[4-(2-methylundecyl)phenyl]propane-1,3-diamine

C41H68N2O — CID 91089363

IUPAC2-ethenoxy-N,N'-bis[4-(2-methylundecyl)phenyl]propane-1,3-diamine
SMILESC=COC(CNc1ccc(CC(C)CCCCCCCCC)cc1)CNc1ccc(CC(C)CCCCCCCCC)cc1
InChIInChI=1S/C41H68N2O/c1-6-9-11-13-15-17-19-21-35(4)31-37-23-27-39(28-24-37)42-33-41(44-8-3)34-43-40-29-25-38(26-30-40)32-36(5)22-20-18-16-14-12-10-7-2/h8,23-30,35-36,41-43H,3,6-7,9-22,31-34H2,1-2,4-5H3
InChIKeyGJEPWQHGLPBJAB-UHFFFAOYSA-N
MW605.01 g/mol
LogP12.38
Rot. Bonds28

About 2-ethenoxy-N,N'-bis[4-(2-methylundecyl)phenyl]propane-1,3-diamine

2-ethenoxy-N,N'-bis[4-(2-methylundecyl)phenyl]propane-1,3-diamine (PubChem CID 91089363) has the molecular formula C41H68N2O and a molecular weight of 605.01 g/mol. Its IUPAC name is 2-ethenoxy-N,N'-bis[4-(2-methylundecyl)phenyl]propane-1,3-diamine.

Molecular Properties

Compound Name2-ethenoxy-N,N'-bis[4-(2-methylundecyl)phenyl]propane-1,3-diamine
PubChem CID91089363
Molecular FormulaC41H68N2O
Molecular Weight605.01 g/mol
Exact Mass604.53
IUPAC Name2-ethenoxy-N,N'-bis[4-(2-methylundecyl)phenyl]propane-1,3-diamine
SMILESC=COC(CNc1ccc(CC(C)CCCCCCCCC)cc1)CNc1ccc(CC(C)CCCCCCCCC)cc1
InChIInChI=1S/C41H68N2O/c1-6-9-11-13-15-17-19-21-35(4)31-37-23-27-39(28-24-37)42-33-41(44-8-3)34-43-40-29-25-38(26-30-40)32-36(5)22-20-18-16-14-12-10-7-2/h8,23-30,35-36,41-43H,3,6-7,9-22,31-34H2,1-2,4-5H3
InChIKeyGJEPWQHGLPBJAB-UHFFFAOYSA-N
XLogP12.38
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds28
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.01
LogP ≤ 512.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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hydrogen peroxide;2-methyldodecylbenzene
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3-ethenoxy-2-N,4-N-bis(4-hexylphenyl)pentane-2,4-diamine
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CID 101088280
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[4-(prop-2-enoyloxymethoxy)phenyl] 4-[4-(2-methyloctyl)phenyl]benzoate
CID 23519534
4-ethenoxyundec-1-ene
CID 101420327
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CID 141463679

Frequently Asked Questions

What is the IUPAC name of 2-ethenoxy-N,N'-bis[4-(2-methylundecyl)phenyl]propane-1,3-diamine?
The IUPAC name of 2-ethenoxy-N,N'-bis[4-(2-methylundecyl)phenyl]propane-1,3-diamine (CID 91089363) is 2-ethenoxy-N,N'-bis[4-(2-methylundecyl)phenyl]propane-1,3-diamine.
What is the SMILES notation for 2-ethenoxy-N,N'-bis[4-(2-methylundecyl)phenyl]propane-1,3-diamine?
The canonical SMILES for 2-ethenoxy-N,N'-bis[4-(2-methylundecyl)phenyl]propane-1,3-diamine is C=COC(CNc1ccc(CC(C)CCCCCCCCC)cc1)CNc1ccc(CC(C)CCCCCCCCC)cc1.
What is the InChIKey of 2-ethenoxy-N,N'-bis[4-(2-methylundecyl)phenyl]propane-1,3-diamine?
The InChIKey is GJEPWQHGLPBJAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H68N2O/c1-6-9-11-13-15-17-19-21-35(4)31-37-23-27-39(28-24-37)42-33-41(44-8-3)34-43-40-29-25-38(26-30-40)32-36(5)22-20-18-16-14-12-10-7-2/h8,23-30,35-36,41-43H,3,6-7,9-22,31-34H2,1-2,4-5H3.
What are the key properties of 2-ethenoxy-N,N'-bis[4-(2-methylundecyl)phenyl]propane-1,3-diamine?
2-ethenoxy-N,N'-bis[4-(2-methylundecyl)phenyl]propane-1,3-diamine has a molecular weight of 605.01 g/mol, XLogP of 12.38, 28 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethenoxy-N,N'-bis[4-(2-methylundecyl)phenyl]propane-1,3-diamine is sourced from PubChem (CID 91089363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).