ethane;N-methyl-1-[6-[(4-methylphenyl)methoxymethyl]oxan-2-yl]oxy-1-phenylpropan-2-amine

C26H39NO3 — CID 165141094

IUPACethane;N-methyl-1-[6-[(4-methylphenyl)methoxymethyl]oxan-2-yl]oxy-1-phenylpropan-2-amine
SMILESCC.CNC(C)C(OC1CCCC(COCc2ccc(C)cc2)O1)c1ccccc1
InChIInChI=1S/C24H33NO3.C2H6/c1-18-12-14-20(15-13-18)16-26-17-22-10-7-11-23(27-22)28-24(19(2)25-3)21-8-5-4-6-9-21;1-2/h4-6,8-9,12-15,19,22-25H,7,10-11,16-17H2,1-3H3;1-2H3
InChIKeyGPZBTJHTRQUVAM-UHFFFAOYSA-N
MW413.60 g/mol
LogP5.80
Rot. Bonds9

About ethane;N-methyl-1-[6-[(4-methylphenyl)methoxymethyl]oxan-2-yl]oxy-1-phenylpropan-2-amine

ethane;N-methyl-1-[6-[(4-methylphenyl)methoxymethyl]oxan-2-yl]oxy-1-phenylpropan-2-amine (PubChem CID 165141094) has the molecular formula C26H39NO3 and a molecular weight of 413.60 g/mol. Its IUPAC name is ethane;N-methyl-1-[6-[(4-methylphenyl)methoxymethyl]oxan-2-yl]oxy-1-phenylpropan-2-amine.

Molecular Properties

Compound Nameethane;N-methyl-1-[6-[(4-methylphenyl)methoxymethyl]oxan-2-yl]oxy-1-phenylpropan-2-amine
PubChem CID165141094
Molecular FormulaC26H39NO3
Molecular Weight413.60 g/mol
Exact Mass413.29
IUPAC Nameethane;N-methyl-1-[6-[(4-methylphenyl)methoxymethyl]oxan-2-yl]oxy-1-phenylpropan-2-amine
SMILESCC.CNC(C)C(OC1CCCC(COCc2ccc(C)cc2)O1)c1ccccc1
InChIInChI=1S/C24H33NO3.C2H6/c1-18-12-14-20(15-13-18)16-26-17-22-10-7-11-23(27-22)28-24(19(2)25-3)21-8-5-4-6-9-21;1-2/h4-6,8-9,12-15,19,22-25H,7,10-11,16-17H2,1-3H3;1-2H3
InChIKeyGPZBTJHTRQUVAM-UHFFFAOYSA-N
XLogP5.80
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.60
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethane;N-methyl-1-[6-[(4-methylphenyl)methoxymethyl]oxan-2-yl]oxy-1-phenylpropan-2-amine?
The IUPAC name of ethane;N-methyl-1-[6-[(4-methylphenyl)methoxymethyl]oxan-2-yl]oxy-1-phenylpropan-2-amine (CID 165141094) is ethane;N-methyl-1-[6-[(4-methylphenyl)methoxymethyl]oxan-2-yl]oxy-1-phenylpropan-2-amine.
What is the SMILES notation for ethane;N-methyl-1-[6-[(4-methylphenyl)methoxymethyl]oxan-2-yl]oxy-1-phenylpropan-2-amine?
The canonical SMILES for ethane;N-methyl-1-[6-[(4-methylphenyl)methoxymethyl]oxan-2-yl]oxy-1-phenylpropan-2-amine is CC.CNC(C)C(OC1CCCC(COCc2ccc(C)cc2)O1)c1ccccc1.
What is the InChIKey of ethane;N-methyl-1-[6-[(4-methylphenyl)methoxymethyl]oxan-2-yl]oxy-1-phenylpropan-2-amine?
The InChIKey is GPZBTJHTRQUVAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33NO3.C2H6/c1-18-12-14-20(15-13-18)16-26-17-22-10-7-11-23(27-22)28-24(19(2)25-3)21-8-5-4-6-9-21;1-2/h4-6,8-9,12-15,19,22-25H,7,10-11,16-17H2,1-3H3;1-2H3.
What are the key properties of ethane;N-methyl-1-[6-[(4-methylphenyl)methoxymethyl]oxan-2-yl]oxy-1-phenylpropan-2-amine?
ethane;N-methyl-1-[6-[(4-methylphenyl)methoxymethyl]oxan-2-yl]oxy-1-phenylpropan-2-amine has a molecular weight of 413.60 g/mol, XLogP of 5.80, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-methyl-1-[6-[(4-methylphenyl)methoxymethyl]oxan-2-yl]oxy-1-phenylpropan-2-amine is sourced from PubChem (CID 165141094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).