2-methyl-4-[4-[3-methyl-4-(methylamino)phenyl]heptan-4-yl]phenol

C22H31NO — CID 155526909

IUPAC2-methyl-4-[4-[3-methyl-4-(methylamino)phenyl]heptan-4-yl]phenol
SMILESCCCC(CCC)(c1ccc(O)c(C)c1)c1ccc(NC)c(C)c1
InChIInChI=1S/C22H31NO/c1-6-12-22(13-7-2,19-9-11-21(24)17(4)15-19)18-8-10-20(23-5)16(3)14-18/h8-11,14-15,23-24H,6-7,12-13H2,1-5H3
InChIKeyDLUIRPSEYQLDTC-UHFFFAOYSA-N
MW325.50 g/mol
LogP5.94
Rot. Bonds7

About 2-methyl-4-[4-[3-methyl-4-(methylamino)phenyl]heptan-4-yl]phenol

2-methyl-4-[4-[3-methyl-4-(methylamino)phenyl]heptan-4-yl]phenol (PubChem CID 155526909) has the molecular formula C22H31NO and a molecular weight of 325.50 g/mol. Its IUPAC name is 2-methyl-4-[4-[3-methyl-4-(methylamino)phenyl]heptan-4-yl]phenol.

Molecular Properties

Compound Name2-methyl-4-[4-[3-methyl-4-(methylamino)phenyl]heptan-4-yl]phenol
PubChem CID155526909
Molecular FormulaC22H31NO
Molecular Weight325.50 g/mol
Exact Mass325.24
IUPAC Name2-methyl-4-[4-[3-methyl-4-(methylamino)phenyl]heptan-4-yl]phenol
SMILESCCCC(CCC)(c1ccc(O)c(C)c1)c1ccc(NC)c(C)c1
InChIInChI=1S/C22H31NO/c1-6-12-22(13-7-2,19-9-11-21(24)17(4)15-19)18-8-10-20(23-5)16(3)14-18/h8-11,14-15,23-24H,6-7,12-13H2,1-5H3
InChIKeyDLUIRPSEYQLDTC-UHFFFAOYSA-N
XLogP5.94
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.50
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[4-[3-methyl-4-(methylamino)phenyl]heptan-4-yl]phenol?
The IUPAC name of 2-methyl-4-[4-[3-methyl-4-(methylamino)phenyl]heptan-4-yl]phenol (CID 155526909) is 2-methyl-4-[4-[3-methyl-4-(methylamino)phenyl]heptan-4-yl]phenol.
What is the SMILES notation for 2-methyl-4-[4-[3-methyl-4-(methylamino)phenyl]heptan-4-yl]phenol?
The canonical SMILES for 2-methyl-4-[4-[3-methyl-4-(methylamino)phenyl]heptan-4-yl]phenol is CCCC(CCC)(c1ccc(O)c(C)c1)c1ccc(NC)c(C)c1.
What is the InChIKey of 2-methyl-4-[4-[3-methyl-4-(methylamino)phenyl]heptan-4-yl]phenol?
The InChIKey is DLUIRPSEYQLDTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO/c1-6-12-22(13-7-2,19-9-11-21(24)17(4)15-19)18-8-10-20(23-5)16(3)14-18/h8-11,14-15,23-24H,6-7,12-13H2,1-5H3.
What are the key properties of 2-methyl-4-[4-[3-methyl-4-(methylamino)phenyl]heptan-4-yl]phenol?
2-methyl-4-[4-[3-methyl-4-(methylamino)phenyl]heptan-4-yl]phenol has a molecular weight of 325.50 g/mol, XLogP of 5.94, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[4-[3-methyl-4-(methylamino)phenyl]heptan-4-yl]phenol is sourced from PubChem (CID 155526909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).