4-methyl-2-(1,4,7-trioxa-10-azacyclododec-10-ylmethyl)phenol

C16H25NO4 — CID 11779275

IUPAC4-methyl-2-(1,4,7-trioxa-10-azacyclododec-10-ylmethyl)phenol
SMILESCc1ccc(O)c(CN2CCOCCOCCOCC2)c1
InChIInChI=1S/C16H25NO4/c1-14-2-3-16(18)15(12-14)13-17-4-6-19-8-10-21-11-9-20-7-5-17/h2-3,12,18H,4-11,13H2,1H3
InChIKeyBZMZUYFSEPICTG-UHFFFAOYSA-N
MW295.38 g/mol
LogP1.57
Rot. Bonds2

About 4-methyl-2-(1,4,7-trioxa-10-azacyclododec-10-ylmethyl)phenol

4-methyl-2-(1,4,7-trioxa-10-azacyclododec-10-ylmethyl)phenol (PubChem CID 11779275) has the molecular formula C16H25NO4 and a molecular weight of 295.38 g/mol. Its IUPAC name is 4-methyl-2-(1,4,7-trioxa-10-azacyclododec-10-ylmethyl)phenol.

Molecular Properties

Compound Name4-methyl-2-(1,4,7-trioxa-10-azacyclododec-10-ylmethyl)phenol
PubChem CID11779275
Molecular FormulaC16H25NO4
Molecular Weight295.38 g/mol
Exact Mass295.18
IUPAC Name4-methyl-2-(1,4,7-trioxa-10-azacyclododec-10-ylmethyl)phenol
SMILESCc1ccc(O)c(CN2CCOCCOCCOCC2)c1
InChIInChI=1S/C16H25NO4/c1-14-2-3-16(18)15(12-14)13-17-4-6-19-8-10-21-11-9-20-7-5-17/h2-3,12,18H,4-11,13H2,1H3
InChIKeyBZMZUYFSEPICTG-UHFFFAOYSA-N
XLogP1.57
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

4-methyl-2,6-bis(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)phenol
CID 10462009
4-methyl-2-[(4-phenylpiperazin-1-yl)methyl]phenol
CID 818475
2-amino-6-[[16-[(3-amino-2-hydroxy-5-methylphenyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-methylphenol
CID 10578190
4-[4-hydroxy-3-(morpholin-4-ylmethyl)phenyl]-5-(4-methylphenyl)dithiole-3-thione
CID 139658055
2-(morpholin-4-ylmethyl)-5-(piperidin-1-ylmethyl)benzene-1,4-diol
CID 90293198
2-methoxy-4-methyl-6-(morpholin-4-ylmethyl)phenol
CID 58662167
5-[3-[[16-[[5-(3,5-dicyanophenyl)-2-hydroxyphenyl]methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-hydroxyphenyl]benzene-1,3-dicarbonitrile
CID 15447864
4-[3-(dimethylamino)propyl]-2-(morpholin-4-ylmethyl)phenol
CID 170866768
2-[(4-methylpiperazin-1-yl)methyl]-4-(3-morpholin-4-ylpropyl)phenol
CID 170870620
ethane;4-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]morpholine
CID 144816585
4-hydroxy-N-methoxy-N-methyl-3-(morpholin-4-ylmethyl)benzamide
CID 86639069
2-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-4-methylphenol
CID 82979879

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(1,4,7-trioxa-10-azacyclododec-10-ylmethyl)phenol?
The IUPAC name of 4-methyl-2-(1,4,7-trioxa-10-azacyclododec-10-ylmethyl)phenol (CID 11779275) is 4-methyl-2-(1,4,7-trioxa-10-azacyclododec-10-ylmethyl)phenol.
What is the SMILES notation for 4-methyl-2-(1,4,7-trioxa-10-azacyclododec-10-ylmethyl)phenol?
The canonical SMILES for 4-methyl-2-(1,4,7-trioxa-10-azacyclododec-10-ylmethyl)phenol is Cc1ccc(O)c(CN2CCOCCOCCOCC2)c1.
What is the InChIKey of 4-methyl-2-(1,4,7-trioxa-10-azacyclododec-10-ylmethyl)phenol?
The InChIKey is BZMZUYFSEPICTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO4/c1-14-2-3-16(18)15(12-14)13-17-4-6-19-8-10-21-11-9-20-7-5-17/h2-3,12,18H,4-11,13H2,1H3.
What are the key properties of 4-methyl-2-(1,4,7-trioxa-10-azacyclododec-10-ylmethyl)phenol?
4-methyl-2-(1,4,7-trioxa-10-azacyclododec-10-ylmethyl)phenol has a molecular weight of 295.38 g/mol, XLogP of 1.57, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(1,4,7-trioxa-10-azacyclododec-10-ylmethyl)phenol is sourced from PubChem (CID 11779275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).