5-methoxy-2-[(4-propan-2-ylanilino)methyl]phenol

C17H21NO2 — CID 3452910

IUPAC5-methoxy-2-[(4-propan-2-ylanilino)methyl]phenol
SMILESCOc1ccc(CNc2ccc(C(C)C)cc2)c(O)c1
InChIInChI=1S/C17H21NO2/c1-12(2)13-4-7-15(8-5-13)18-11-14-6-9-16(20-3)10-17(14)19/h4-10,12,18-19H,11H2,1-3H3
InChIKeyRAGWQSJFTHVRSE-UHFFFAOYSA-N
MW271.36 g/mol
LogP4.14
Rot. Bonds5

About 5-methoxy-2-[(4-propan-2-ylanilino)methyl]phenol

5-methoxy-2-[(4-propan-2-ylanilino)methyl]phenol (PubChem CID 3452910) has the molecular formula C17H21NO2 and a molecular weight of 271.36 g/mol. Its IUPAC name is 5-methoxy-2-[(4-propan-2-ylanilino)methyl]phenol.

Molecular Properties

Compound Name5-methoxy-2-[(4-propan-2-ylanilino)methyl]phenol
PubChem CID3452910
Molecular FormulaC17H21NO2
Molecular Weight271.36 g/mol
Exact Mass271.16
IUPAC Name5-methoxy-2-[(4-propan-2-ylanilino)methyl]phenol
SMILESCOc1ccc(CNc2ccc(C(C)C)cc2)c(O)c1
InChIInChI=1S/C17H21NO2/c1-12(2)13-4-7-15(8-5-13)18-11-14-6-9-16(20-3)10-17(14)19/h4-10,12,18-19H,11H2,1-3H3
InChIKeyRAGWQSJFTHVRSE-UHFFFAOYSA-N
XLogP4.14
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-[(4-propan-2-ylanilino)methyl]phenol?
The IUPAC name of 5-methoxy-2-[(4-propan-2-ylanilino)methyl]phenol (CID 3452910) is 5-methoxy-2-[(4-propan-2-ylanilino)methyl]phenol.
What is the SMILES notation for 5-methoxy-2-[(4-propan-2-ylanilino)methyl]phenol?
The canonical SMILES for 5-methoxy-2-[(4-propan-2-ylanilino)methyl]phenol is COc1ccc(CNc2ccc(C(C)C)cc2)c(O)c1.
What is the InChIKey of 5-methoxy-2-[(4-propan-2-ylanilino)methyl]phenol?
The InChIKey is RAGWQSJFTHVRSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2/c1-12(2)13-4-7-15(8-5-13)18-11-14-6-9-16(20-3)10-17(14)19/h4-10,12,18-19H,11H2,1-3H3.
What are the key properties of 5-methoxy-2-[(4-propan-2-ylanilino)methyl]phenol?
5-methoxy-2-[(4-propan-2-ylanilino)methyl]phenol has a molecular weight of 271.36 g/mol, XLogP of 4.14, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-[(4-propan-2-ylanilino)methyl]phenol is sourced from PubChem (CID 3452910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).