3-methyl-4-(oxan-2-yloxymethyl)-N,N-bis[4-(oxan-2-yloxymethyl)phenyl]aniline

C37H47NO6 — CID 71233408

IUPAC3-methyl-4-(oxan-2-yloxymethyl)-N,N-bis[4-(oxan-2-yloxymethyl)phenyl]aniline
SMILESCc1cc(N(c2ccc(COC3CCCCO3)cc2)c2ccc(COC3CCCCO3)cc2)ccc1COC1CCCCO1
InChIInChI=1S/C37H47NO6/c1-28-24-34(20-15-31(28)27-44-37-10-4-7-23-41-37)38(32-16-11-29(12-17-32)25-42-35-8-2-5-21-39-35)33-18-13-30(14-19-33)26-43-36-9-3-6-22-40-36/h11-20,24,35-37H,2-10,21-23,25-27H2,1H3
InChIKeyBTMPDKGLGLDYOO-UHFFFAOYSA-N
MW601.78 g/mol
LogP8.59
Rot. Bonds12

About 3-methyl-4-(oxan-2-yloxymethyl)-N,N-bis[4-(oxan-2-yloxymethyl)phenyl]aniline

3-methyl-4-(oxan-2-yloxymethyl)-N,N-bis[4-(oxan-2-yloxymethyl)phenyl]aniline (PubChem CID 71233408) has the molecular formula C37H47NO6 and a molecular weight of 601.78 g/mol. Its IUPAC name is 3-methyl-4-(oxan-2-yloxymethyl)-N,N-bis[4-(oxan-2-yloxymethyl)phenyl]aniline.

Molecular Properties

Compound Name3-methyl-4-(oxan-2-yloxymethyl)-N,N-bis[4-(oxan-2-yloxymethyl)phenyl]aniline
PubChem CID71233408
Molecular FormulaC37H47NO6
Molecular Weight601.78 g/mol
Exact Mass601.34
IUPAC Name3-methyl-4-(oxan-2-yloxymethyl)-N,N-bis[4-(oxan-2-yloxymethyl)phenyl]aniline
SMILESCc1cc(N(c2ccc(COC3CCCCO3)cc2)c2ccc(COC3CCCCO3)cc2)ccc1COC1CCCCO1
InChIInChI=1S/C37H47NO6/c1-28-24-34(20-15-31(28)27-44-37-10-4-7-23-41-37)38(32-16-11-29(12-17-32)25-42-35-8-2-5-21-39-35)33-18-13-30(14-19-33)26-43-36-9-3-6-22-40-36/h11-20,24,35-37H,2-10,21-23,25-27H2,1H3
InChIKeyBTMPDKGLGLDYOO-UHFFFAOYSA-N
XLogP8.59
TPSA58.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.78
LogP ≤ 58.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(oxan-2-yloxymethyl)-N,N-bis[4-(oxan-2-yloxymethyl)phenyl]aniline?
The IUPAC name of 3-methyl-4-(oxan-2-yloxymethyl)-N,N-bis[4-(oxan-2-yloxymethyl)phenyl]aniline (CID 71233408) is 3-methyl-4-(oxan-2-yloxymethyl)-N,N-bis[4-(oxan-2-yloxymethyl)phenyl]aniline.
What is the SMILES notation for 3-methyl-4-(oxan-2-yloxymethyl)-N,N-bis[4-(oxan-2-yloxymethyl)phenyl]aniline?
The canonical SMILES for 3-methyl-4-(oxan-2-yloxymethyl)-N,N-bis[4-(oxan-2-yloxymethyl)phenyl]aniline is Cc1cc(N(c2ccc(COC3CCCCO3)cc2)c2ccc(COC3CCCCO3)cc2)ccc1COC1CCCCO1.
What is the InChIKey of 3-methyl-4-(oxan-2-yloxymethyl)-N,N-bis[4-(oxan-2-yloxymethyl)phenyl]aniline?
The InChIKey is BTMPDKGLGLDYOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H47NO6/c1-28-24-34(20-15-31(28)27-44-37-10-4-7-23-41-37)38(32-16-11-29(12-17-32)25-42-35-8-2-5-21-39-35)33-18-13-30(14-19-33)26-43-36-9-3-6-22-40-36/h11-20,24,35-37H,2-10,21-23,25-27H2,1H3.
What are the key properties of 3-methyl-4-(oxan-2-yloxymethyl)-N,N-bis[4-(oxan-2-yloxymethyl)phenyl]aniline?
3-methyl-4-(oxan-2-yloxymethyl)-N,N-bis[4-(oxan-2-yloxymethyl)phenyl]aniline has a molecular weight of 601.78 g/mol, XLogP of 8.59, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(oxan-2-yloxymethyl)-N,N-bis[4-(oxan-2-yloxymethyl)phenyl]aniline is sourced from PubChem (CID 71233408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).