4-methyl-2-[[(1-propan-2-ylbenzimidazol-2-yl)amino]methyl]phenol

C18H21N3O — CID 930436

IUPAC4-methyl-2-[[(1-propan-2-ylbenzimidazol-2-yl)amino]methyl]phenol
SMILESCc1ccc(O)c(CNc2nc3ccccc3n2C(C)C)c1
InChIInChI=1S/C18H21N3O/c1-12(2)21-16-7-5-4-6-15(16)20-18(21)19-11-14-10-13(3)8-9-17(14)22/h4-10,12,22H,11H2,1-3H3,(H,19,20)
InChIKeyPICRASQQCNIMQU-UHFFFAOYSA-N
MW295.39 g/mol
LogP4.24
Rot. Bonds4

About 4-methyl-2-[[(1-propan-2-ylbenzimidazol-2-yl)amino]methyl]phenol

4-methyl-2-[[(1-propan-2-ylbenzimidazol-2-yl)amino]methyl]phenol (PubChem CID 930436) has the molecular formula C18H21N3O and a molecular weight of 295.39 g/mol. Its IUPAC name is 4-methyl-2-[[(1-propan-2-ylbenzimidazol-2-yl)amino]methyl]phenol.

Molecular Properties

Compound Name4-methyl-2-[[(1-propan-2-ylbenzimidazol-2-yl)amino]methyl]phenol
PubChem CID930436
Molecular FormulaC18H21N3O
Molecular Weight295.39 g/mol
Exact Mass295.17
IUPAC Name4-methyl-2-[[(1-propan-2-ylbenzimidazol-2-yl)amino]methyl]phenol
SMILESCc1ccc(O)c(CNc2nc3ccccc3n2C(C)C)c1
InChIInChI=1S/C18H21N3O/c1-12(2)21-16-7-5-4-6-15(16)20-18(21)19-11-14-10-13(3)8-9-17(14)22/h4-10,12,22H,11H2,1-3H3,(H,19,20)
InChIKeyPICRASQQCNIMQU-UHFFFAOYSA-N
XLogP4.24
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 4-methyl-2-[[(1-propan-2-ylbenzimidazol-2-yl)amino]methyl]phenol?
The IUPAC name of 4-methyl-2-[[(1-propan-2-ylbenzimidazol-2-yl)amino]methyl]phenol (CID 930436) is 4-methyl-2-[[(1-propan-2-ylbenzimidazol-2-yl)amino]methyl]phenol.
What is the SMILES notation for 4-methyl-2-[[(1-propan-2-ylbenzimidazol-2-yl)amino]methyl]phenol?
The canonical SMILES for 4-methyl-2-[[(1-propan-2-ylbenzimidazol-2-yl)amino]methyl]phenol is Cc1ccc(O)c(CNc2nc3ccccc3n2C(C)C)c1.
What is the InChIKey of 4-methyl-2-[[(1-propan-2-ylbenzimidazol-2-yl)amino]methyl]phenol?
The InChIKey is PICRASQQCNIMQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O/c1-12(2)21-16-7-5-4-6-15(16)20-18(21)19-11-14-10-13(3)8-9-17(14)22/h4-10,12,22H,11H2,1-3H3,(H,19,20).
What are the key properties of 4-methyl-2-[[(1-propan-2-ylbenzimidazol-2-yl)amino]methyl]phenol?
4-methyl-2-[[(1-propan-2-ylbenzimidazol-2-yl)amino]methyl]phenol has a molecular weight of 295.39 g/mol, XLogP of 4.24, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[[(1-propan-2-ylbenzimidazol-2-yl)amino]methyl]phenol is sourced from PubChem (CID 930436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).