2-[4-(2-hydroxy-5-methylphenyl)-1,4-diazepan-1-yl]-4-methylphenol

C19H24N2O2 — CID 102342168

IUPAC2-[4-(2-hydroxy-5-methylphenyl)-1,4-diazepan-1-yl]-4-methylphenol
SMILESCc1ccc(O)c(N2CCCN(c3cc(C)ccc3O)CC2)c1
InChIInChI=1S/C19H24N2O2/c1-14-4-6-18(22)16(12-14)20-8-3-9-21(11-10-20)17-13-15(2)5-7-19(17)23/h4-7,12-13,22-23H,3,8-11H2,1-2H3
InChIKeyDDTLOIZIMMLIEB-UHFFFAOYSA-N
MW312.41 g/mol
LogP3.43
Rot. Bonds2

About 2-[4-(2-hydroxy-5-methylphenyl)-1,4-diazepan-1-yl]-4-methylphenol

2-[4-(2-hydroxy-5-methylphenyl)-1,4-diazepan-1-yl]-4-methylphenol (PubChem CID 102342168) has the molecular formula C19H24N2O2 and a molecular weight of 312.41 g/mol. Its IUPAC name is 2-[4-(2-hydroxy-5-methylphenyl)-1,4-diazepan-1-yl]-4-methylphenol.

Molecular Properties

Compound Name2-[4-(2-hydroxy-5-methylphenyl)-1,4-diazepan-1-yl]-4-methylphenol
PubChem CID102342168
Molecular FormulaC19H24N2O2
Molecular Weight312.41 g/mol
Exact Mass312.18
IUPAC Name2-[4-(2-hydroxy-5-methylphenyl)-1,4-diazepan-1-yl]-4-methylphenol
SMILESCc1ccc(O)c(N2CCCN(c3cc(C)ccc3O)CC2)c1
InChIInChI=1S/C19H24N2O2/c1-14-4-6-18(22)16(12-14)20-8-3-9-21(11-10-20)17-13-15(2)5-7-19(17)23/h4-7,12-13,22-23H,3,8-11H2,1-2H3
InChIKeyDDTLOIZIMMLIEB-UHFFFAOYSA-N
XLogP3.43
TPSA46.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-2-pyrrolidin-1-ylaniline
CID 66998612
2,4-di(piperidin-1-yl)phenol
CID 130450866
4-bromo-2-pyrrolidin-1-ylphenol
CID 84703170
1-(2-hydroxy-5-methylphenyl)pyrrolidin-2-one
CID 130034665
1-(2-ethyl-5-methylphenyl)pyrrolidine
CID 89060262
4-methyl-2-piperidin-1-ylbenzoic acid
CID 62710167
[2-(azetidin-1-yl)-5-methylphenyl]methanamine
CID 126980462
1-methyl-4-(4-methyl-2-prop-1-en-2-ylphenyl)-1,4-diazepane
CID 134507640
2-(4-acetyl-1,4-diazepan-1-yl)-5-methylbenzoic acid
CID 62515359
2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-4-methylbenzoic acid
CID 107223336
4-(1-adamantyl)-2-pyrrolidin-1-ylphenol
CID 168514325
1-(4-methyl-2-prop-1-en-2-ylphenyl)pyrrolidine
CID 145007823

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-hydroxy-5-methylphenyl)-1,4-diazepan-1-yl]-4-methylphenol?
The IUPAC name of 2-[4-(2-hydroxy-5-methylphenyl)-1,4-diazepan-1-yl]-4-methylphenol (CID 102342168) is 2-[4-(2-hydroxy-5-methylphenyl)-1,4-diazepan-1-yl]-4-methylphenol.
What is the SMILES notation for 2-[4-(2-hydroxy-5-methylphenyl)-1,4-diazepan-1-yl]-4-methylphenol?
The canonical SMILES for 2-[4-(2-hydroxy-5-methylphenyl)-1,4-diazepan-1-yl]-4-methylphenol is Cc1ccc(O)c(N2CCCN(c3cc(C)ccc3O)CC2)c1.
What is the InChIKey of 2-[4-(2-hydroxy-5-methylphenyl)-1,4-diazepan-1-yl]-4-methylphenol?
The InChIKey is DDTLOIZIMMLIEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O2/c1-14-4-6-18(22)16(12-14)20-8-3-9-21(11-10-20)17-13-15(2)5-7-19(17)23/h4-7,12-13,22-23H,3,8-11H2,1-2H3.
What are the key properties of 2-[4-(2-hydroxy-5-methylphenyl)-1,4-diazepan-1-yl]-4-methylphenol?
2-[4-(2-hydroxy-5-methylphenyl)-1,4-diazepan-1-yl]-4-methylphenol has a molecular weight of 312.41 g/mol, XLogP of 3.43, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-hydroxy-5-methylphenyl)-1,4-diazepan-1-yl]-4-methylphenol is sourced from PubChem (CID 102342168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).