2-methyl-5-[[1-(3-methylbut-2-enyl)piperidin-4-yl]amino]phenol

C17H26N2O — CID 107700226

IUPAC2-methyl-5-[[1-(3-methylbut-2-enyl)piperidin-4-yl]amino]phenol
SMILESCC(C)=CCN1CCC(Nc2ccc(C)c(O)c2)CC1
InChIInChI=1S/C17H26N2O/c1-13(2)6-9-19-10-7-15(8-11-19)18-16-5-4-14(3)17(20)12-16/h4-6,12,15,18,20H,7-11H2,1-3H3
InChIKeyPKXDJECHWLMKQM-UHFFFAOYSA-N
MW274.41 g/mol
LogP3.54
Rot. Bonds4

About 2-methyl-5-[[1-(3-methylbut-2-enyl)piperidin-4-yl]amino]phenol

2-methyl-5-[[1-(3-methylbut-2-enyl)piperidin-4-yl]amino]phenol (PubChem CID 107700226) has the molecular formula C17H26N2O and a molecular weight of 274.41 g/mol. Its IUPAC name is 2-methyl-5-[[1-(3-methylbut-2-enyl)piperidin-4-yl]amino]phenol.

Molecular Properties

Compound Name2-methyl-5-[[1-(3-methylbut-2-enyl)piperidin-4-yl]amino]phenol
PubChem CID107700226
Molecular FormulaC17H26N2O
Molecular Weight274.41 g/mol
Exact Mass274.20
IUPAC Name2-methyl-5-[[1-(3-methylbut-2-enyl)piperidin-4-yl]amino]phenol
SMILESCC(C)=CCN1CCC(Nc2ccc(C)c(O)c2)CC1
InChIInChI=1S/C17H26N2O/c1-13(2)6-9-19-10-7-15(8-11-19)18-16-5-4-14(3)17(20)12-16/h4-6,12,15,18,20H,7-11H2,1-3H3
InChIKeyPKXDJECHWLMKQM-UHFFFAOYSA-N
XLogP3.54
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.41
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[[1-(3-methylbut-2-enyl)piperidin-4-yl]amino]phenol?
The IUPAC name of 2-methyl-5-[[1-(3-methylbut-2-enyl)piperidin-4-yl]amino]phenol (CID 107700226) is 2-methyl-5-[[1-(3-methylbut-2-enyl)piperidin-4-yl]amino]phenol.
What is the SMILES notation for 2-methyl-5-[[1-(3-methylbut-2-enyl)piperidin-4-yl]amino]phenol?
The canonical SMILES for 2-methyl-5-[[1-(3-methylbut-2-enyl)piperidin-4-yl]amino]phenol is CC(C)=CCN1CCC(Nc2ccc(C)c(O)c2)CC1.
What is the InChIKey of 2-methyl-5-[[1-(3-methylbut-2-enyl)piperidin-4-yl]amino]phenol?
The InChIKey is PKXDJECHWLMKQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O/c1-13(2)6-9-19-10-7-15(8-11-19)18-16-5-4-14(3)17(20)12-16/h4-6,12,15,18,20H,7-11H2,1-3H3.
What are the key properties of 2-methyl-5-[[1-(3-methylbut-2-enyl)piperidin-4-yl]amino]phenol?
2-methyl-5-[[1-(3-methylbut-2-enyl)piperidin-4-yl]amino]phenol has a molecular weight of 274.41 g/mol, XLogP of 3.54, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[[1-(3-methylbut-2-enyl)piperidin-4-yl]amino]phenol is sourced from PubChem (CID 107700226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).