N'-[3-(dimethylamino)propyl]-N,N-dimethyl-N'-[2-[(E)-2-methyl-6-methylideneoct-2-enoxy]propyl]propane-1,3-diamine

C23H47N3O — CID 146551006

IUPACN'-[3-(dimethylamino)propyl]-N,N-dimethyl-N'-[2-[(E)-2-methyl-6-methylideneoct-2-enoxy]propyl]propane-1,3-diamine
SMILESC=C(CC)CC/C=C(\C)COC(C)CN(CCCN(C)C)CCCN(C)C
InChIInChI=1S/C23H47N3O/c1-9-21(2)13-10-14-22(3)20-27-23(4)19-26(17-11-15-24(5)6)18-12-16-25(7)8/h14,23H,2,9-13,15-20H2,1,3-8H3/b22-14+
InChIKeyYSHBPBARFJOVCR-HYARGMPZSA-N
MW381.65 g/mol
LogP4.29
Rot. Bonds17

About N'-[3-(dimethylamino)propyl]-N,N-dimethyl-N'-[2-[(E)-2-methyl-6-methylideneoct-2-enoxy]propyl]propane-1,3-diamine

N'-[3-(dimethylamino)propyl]-N,N-dimethyl-N'-[2-[(E)-2-methyl-6-methylideneoct-2-enoxy]propyl]propane-1,3-diamine (PubChem CID 146551006) has the molecular formula C23H47N3O and a molecular weight of 381.65 g/mol. Its IUPAC name is N'-[3-(dimethylamino)propyl]-N,N-dimethyl-N'-[2-[(E)-2-methyl-6-methylideneoct-2-enoxy]propyl]propane-1,3-diamine.

Molecular Properties

Compound NameN'-[3-(dimethylamino)propyl]-N,N-dimethyl-N'-[2-[(E)-2-methyl-6-methylideneoct-2-enoxy]propyl]propane-1,3-diamine
PubChem CID146551006
Molecular FormulaC23H47N3O
Molecular Weight381.65 g/mol
Exact Mass381.37
IUPAC NameN'-[3-(dimethylamino)propyl]-N,N-dimethyl-N'-[2-[(E)-2-methyl-6-methylideneoct-2-enoxy]propyl]propane-1,3-diamine
SMILESC=C(CC)CC/C=C(\C)COC(C)CN(CCCN(C)C)CCCN(C)C
InChIInChI=1S/C23H47N3O/c1-9-21(2)13-10-14-22(3)20-27-23(4)19-26(17-11-15-24(5)6)18-12-16-25(7)8/h14,23H,2,9-13,15-20H2,1,3-8H3/b22-14+
InChIKeyYSHBPBARFJOVCR-HYARGMPZSA-N
XLogP4.29
TPSA18.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.65
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[3-(dimethylamino)propyl]-N,N-dimethyl-N'-[2-[(E)-2-methyl-6-methylideneoct-2-enoxy]propyl]propane-1,3-diamine?
The IUPAC name of N'-[3-(dimethylamino)propyl]-N,N-dimethyl-N'-[2-[(E)-2-methyl-6-methylideneoct-2-enoxy]propyl]propane-1,3-diamine (CID 146551006) is N'-[3-(dimethylamino)propyl]-N,N-dimethyl-N'-[2-[(E)-2-methyl-6-methylideneoct-2-enoxy]propyl]propane-1,3-diamine.
What is the SMILES notation for N'-[3-(dimethylamino)propyl]-N,N-dimethyl-N'-[2-[(E)-2-methyl-6-methylideneoct-2-enoxy]propyl]propane-1,3-diamine?
The canonical SMILES for N'-[3-(dimethylamino)propyl]-N,N-dimethyl-N'-[2-[(E)-2-methyl-6-methylideneoct-2-enoxy]propyl]propane-1,3-diamine is C=C(CC)CC/C=C(\C)COC(C)CN(CCCN(C)C)CCCN(C)C.
What is the InChIKey of N'-[3-(dimethylamino)propyl]-N,N-dimethyl-N'-[2-[(E)-2-methyl-6-methylideneoct-2-enoxy]propyl]propane-1,3-diamine?
The InChIKey is YSHBPBARFJOVCR-HYARGMPZSA-N. The full InChI is InChI=1S/C23H47N3O/c1-9-21(2)13-10-14-22(3)20-27-23(4)19-26(17-11-15-24(5)6)18-12-16-25(7)8/h14,23H,2,9-13,15-20H2,1,3-8H3/b22-14+.
What are the key properties of N'-[3-(dimethylamino)propyl]-N,N-dimethyl-N'-[2-[(E)-2-methyl-6-methylideneoct-2-enoxy]propyl]propane-1,3-diamine?
N'-[3-(dimethylamino)propyl]-N,N-dimethyl-N'-[2-[(E)-2-methyl-6-methylideneoct-2-enoxy]propyl]propane-1,3-diamine has a molecular weight of 381.65 g/mol, XLogP of 4.29, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-(dimethylamino)propyl]-N,N-dimethyl-N'-[2-[(E)-2-methyl-6-methylideneoct-2-enoxy]propyl]propane-1,3-diamine is sourced from PubChem (CID 146551006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).