1-[2,5-dimethoxy-4-(11-propoxyundecyl)phenyl]propan-2-amine;1-(2-propoxyethoxy)propane

C33H63NO5 — CID 142098543

IUPAC1-[2,5-dimethoxy-4-(11-propoxyundecyl)phenyl]propan-2-amine;1-(2-propoxyethoxy)propane
SMILESCCCOCCCCCCCCCCCc1cc(OC)c(CC(C)N)cc1OC.CCCOCCOCCC
InChIInChI=1S/C25H45NO3.C8H18O2/c1-5-16-29-17-14-12-10-8-6-7-9-11-13-15-22-19-25(28-4)23(18-21(2)26)20-24(22)27-3;1-3-5-9-7-8-10-6-4-2/h19-21H,5-18,26H2,1-4H3;3-8H2,1-2H3
InChIKeyBZLNUHAQSLLNOO-UHFFFAOYSA-N
MW553.87 g/mol
LogP7.91
Rot. Bonds25

About 1-[2,5-dimethoxy-4-(11-propoxyundecyl)phenyl]propan-2-amine;1-(2-propoxyethoxy)propane

1-[2,5-dimethoxy-4-(11-propoxyundecyl)phenyl]propan-2-amine;1-(2-propoxyethoxy)propane (PubChem CID 142098543) has the molecular formula C33H63NO5 and a molecular weight of 553.87 g/mol. Its IUPAC name is 1-[2,5-dimethoxy-4-(11-propoxyundecyl)phenyl]propan-2-amine;1-(2-propoxyethoxy)propane.

Molecular Properties

Compound Name1-[2,5-dimethoxy-4-(11-propoxyundecyl)phenyl]propan-2-amine;1-(2-propoxyethoxy)propane
PubChem CID142098543
Molecular FormulaC33H63NO5
Molecular Weight553.87 g/mol
Exact Mass553.47
IUPAC Name1-[2,5-dimethoxy-4-(11-propoxyundecyl)phenyl]propan-2-amine;1-(2-propoxyethoxy)propane
SMILESCCCOCCCCCCCCCCCc1cc(OC)c(CC(C)N)cc1OC.CCCOCCOCCC
InChIInChI=1S/C25H45NO3.C8H18O2/c1-5-16-29-17-14-12-10-8-6-7-9-11-13-15-22-19-25(28-4)23(18-21(2)26)20-24(22)27-3;1-3-5-9-7-8-10-6-4-2/h19-21H,5-18,26H2,1-4H3;3-8H2,1-2H3
InChIKeyBZLNUHAQSLLNOO-UHFFFAOYSA-N
XLogP7.91
TPSA72.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds25
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.87
LogP ≤ 57.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-(2,5-dimethoxy-4-propylphenyl)propan-2-amine
CID 121489695
1-[2,5-dimethoxy-4-(5,5,5-trifluoropentyl)phenyl]propan-2-amine
CID 165123589
1-(4-hexyl-2,5-dimethoxyphenyl)butan-2-amine
CID 165123636
1-(2,5-dimethoxy-4-pentylsulfanylphenyl)propan-2-amine
CID 11461761
1-[2,5-dimethoxy-4-(2-methylsulfinylethyl)phenyl]propan-2-amine
CID 69398597
(2S)-1-(4-bromo-2,5-dimethoxyphenyl)propan-2-amine;hydrobromide
CID 102602641
3-(2,5-dimethoxy-4-pentylphenyl)propan-1-amine
CID 176899183
1-[2,5-dimethoxy-4-(2,2,2-trifluoroethyl)phenyl]propan-2-amine
CID 170143488
(2S)-1-(4-ethylsulfonyl-2,5-dimethoxyphenyl)propan-2-amine
CID 101190835
1-(5-chloro-2-hexoxy-3-methoxyphenyl)propan-2-amine
CID 104667028
2,6,10-trimethoxy-3,7-dioctoxy-11-octyltriphenylene
CID 20661278
(2R)-1-(4-benzyl-2,5-dimethoxyphenyl)propan-2-amine
CID 69398998

Frequently Asked Questions

What is the IUPAC name of 1-[2,5-dimethoxy-4-(11-propoxyundecyl)phenyl]propan-2-amine;1-(2-propoxyethoxy)propane?
The IUPAC name of 1-[2,5-dimethoxy-4-(11-propoxyundecyl)phenyl]propan-2-amine;1-(2-propoxyethoxy)propane (CID 142098543) is 1-[2,5-dimethoxy-4-(11-propoxyundecyl)phenyl]propan-2-amine;1-(2-propoxyethoxy)propane.
What is the SMILES notation for 1-[2,5-dimethoxy-4-(11-propoxyundecyl)phenyl]propan-2-amine;1-(2-propoxyethoxy)propane?
The canonical SMILES for 1-[2,5-dimethoxy-4-(11-propoxyundecyl)phenyl]propan-2-amine;1-(2-propoxyethoxy)propane is CCCOCCCCCCCCCCCc1cc(OC)c(CC(C)N)cc1OC.CCCOCCOCCC.
What is the InChIKey of 1-[2,5-dimethoxy-4-(11-propoxyundecyl)phenyl]propan-2-amine;1-(2-propoxyethoxy)propane?
The InChIKey is BZLNUHAQSLLNOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H45NO3.C8H18O2/c1-5-16-29-17-14-12-10-8-6-7-9-11-13-15-22-19-25(28-4)23(18-21(2)26)20-24(22)27-3;1-3-5-9-7-8-10-6-4-2/h19-21H,5-18,26H2,1-4H3;3-8H2,1-2H3.
What are the key properties of 1-[2,5-dimethoxy-4-(11-propoxyundecyl)phenyl]propan-2-amine;1-(2-propoxyethoxy)propane?
1-[2,5-dimethoxy-4-(11-propoxyundecyl)phenyl]propan-2-amine;1-(2-propoxyethoxy)propane has a molecular weight of 553.87 g/mol, XLogP of 7.91, 25 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,5-dimethoxy-4-(11-propoxyundecyl)phenyl]propan-2-amine;1-(2-propoxyethoxy)propane is sourced from PubChem (CID 142098543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).