ethane;bis(2-methyl-2-[3-methyl-3-(4-methylphenoxy)butoxy]propan-1-amine)

C36H66N2O4 — CID 153334126

IUPACethane;bis(2-methyl-2-[3-methyl-3-(4-methylphenoxy)butoxy]propan-1-amine)
SMILESCC.CC.Cc1ccc(OC(C)(C)CCOC(C)(C)CN)cc1.Cc1ccc(OC(C)(C)CCOC(C)(C)CN)cc1
InChIInChI=1S/2C16H27NO2.2C2H6/c2*1-13-6-8-14(9-7-13)19-15(2,3)10-11-18-16(4,5)12-17;2*1-2/h2*6-9H,10-12,17H2,1-5H3;2*1-2H3
InChIKeyYBWOAQIEPSZPKB-UHFFFAOYSA-N
MW590.93 g/mol
LogP8.65
Rot. Bonds14

About ethane;bis(2-methyl-2-[3-methyl-3-(4-methylphenoxy)butoxy]propan-1-amine)

ethane;bis(2-methyl-2-[3-methyl-3-(4-methylphenoxy)butoxy]propan-1-amine) (PubChem CID 153334126) has the molecular formula C36H66N2O4 and a molecular weight of 590.93 g/mol. Its IUPAC name is ethane;bis(2-methyl-2-[3-methyl-3-(4-methylphenoxy)butoxy]propan-1-amine).

Molecular Properties

Compound Nameethane;bis(2-methyl-2-[3-methyl-3-(4-methylphenoxy)butoxy]propan-1-amine)
PubChem CID153334126
Molecular FormulaC36H66N2O4
Molecular Weight590.93 g/mol
Exact Mass590.50
IUPAC Nameethane;bis(2-methyl-2-[3-methyl-3-(4-methylphenoxy)butoxy]propan-1-amine)
SMILESCC.CC.Cc1ccc(OC(C)(C)CCOC(C)(C)CN)cc1.Cc1ccc(OC(C)(C)CCOC(C)(C)CN)cc1
InChIInChI=1S/2C16H27NO2.2C2H6/c2*1-13-6-8-14(9-7-13)19-15(2,3)10-11-18-16(4,5)12-17;2*1-2/h2*6-9H,10-12,17H2,1-5H3;2*1-2H3
InChIKeyYBWOAQIEPSZPKB-UHFFFAOYSA-N
XLogP8.65
TPSA88.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.93
LogP ≤ 58.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethane;bis(2-methyl-2-[3-methyl-3-(4-methylphenoxy)butoxy]propan-1-amine)?
The IUPAC name of ethane;bis(2-methyl-2-[3-methyl-3-(4-methylphenoxy)butoxy]propan-1-amine) (CID 153334126) is ethane;bis(2-methyl-2-[3-methyl-3-(4-methylphenoxy)butoxy]propan-1-amine).
What is the SMILES notation for ethane;bis(2-methyl-2-[3-methyl-3-(4-methylphenoxy)butoxy]propan-1-amine)?
The canonical SMILES for ethane;bis(2-methyl-2-[3-methyl-3-(4-methylphenoxy)butoxy]propan-1-amine) is CC.CC.Cc1ccc(OC(C)(C)CCOC(C)(C)CN)cc1.Cc1ccc(OC(C)(C)CCOC(C)(C)CN)cc1.
What is the InChIKey of ethane;bis(2-methyl-2-[3-methyl-3-(4-methylphenoxy)butoxy]propan-1-amine)?
The InChIKey is YBWOAQIEPSZPKB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H27NO2.2C2H6/c2*1-13-6-8-14(9-7-13)19-15(2,3)10-11-18-16(4,5)12-17;2*1-2/h2*6-9H,10-12,17H2,1-5H3;2*1-2H3.
What are the key properties of ethane;bis(2-methyl-2-[3-methyl-3-(4-methylphenoxy)butoxy]propan-1-amine)?
ethane;bis(2-methyl-2-[3-methyl-3-(4-methylphenoxy)butoxy]propan-1-amine) has a molecular weight of 590.93 g/mol, XLogP of 8.65, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;bis(2-methyl-2-[3-methyl-3-(4-methylphenoxy)butoxy]propan-1-amine) is sourced from PubChem (CID 153334126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).