2-[[(1-tert-butylbenzimidazol-5-yl)amino]methyl]phenol

C18H21N3O — CID 769147

IUPAC2-[[(1-tert-butylbenzimidazol-5-yl)amino]methyl]phenol
SMILESCC(C)(C)n1cnc2cc(NCc3ccccc3O)ccc21
InChIInChI=1S/C18H21N3O/c1-18(2,3)21-12-20-15-10-14(8-9-16(15)21)19-11-13-6-4-5-7-17(13)22/h4-10,12,19,22H,11H2,1-3H3
InChIKeyRZQYMWFGBPAGBX-UHFFFAOYSA-N
MW295.39 g/mol
LogP4.11
Rot. Bonds3

About 2-[[(1-tert-butylbenzimidazol-5-yl)amino]methyl]phenol

2-[[(1-tert-butylbenzimidazol-5-yl)amino]methyl]phenol (PubChem CID 769147) has the molecular formula C18H21N3O and a molecular weight of 295.39 g/mol. Its IUPAC name is 2-[[(1-tert-butylbenzimidazol-5-yl)amino]methyl]phenol.

Molecular Properties

Compound Name2-[[(1-tert-butylbenzimidazol-5-yl)amino]methyl]phenol
PubChem CID769147
Molecular FormulaC18H21N3O
Molecular Weight295.39 g/mol
Exact Mass295.17
IUPAC Name2-[[(1-tert-butylbenzimidazol-5-yl)amino]methyl]phenol
SMILESCC(C)(C)n1cnc2cc(NCc3ccccc3O)ccc21
InChIInChI=1S/C18H21N3O/c1-18(2,3)21-12-20-15-10-14(8-9-16(15)21)19-11-13-6-4-5-7-17(13)22/h4-10,12,19,22H,11H2,1-3H3
InChIKeyRZQYMWFGBPAGBX-UHFFFAOYSA-N
XLogP4.11
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'anil_alk_bim(9)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1-tert-butylbenzimidazol-5-yl)amino]methyl]phenol?
The IUPAC name of 2-[[(1-tert-butylbenzimidazol-5-yl)amino]methyl]phenol (CID 769147) is 2-[[(1-tert-butylbenzimidazol-5-yl)amino]methyl]phenol.
What is the SMILES notation for 2-[[(1-tert-butylbenzimidazol-5-yl)amino]methyl]phenol?
The canonical SMILES for 2-[[(1-tert-butylbenzimidazol-5-yl)amino]methyl]phenol is CC(C)(C)n1cnc2cc(NCc3ccccc3O)ccc21.
What is the InChIKey of 2-[[(1-tert-butylbenzimidazol-5-yl)amino]methyl]phenol?
The InChIKey is RZQYMWFGBPAGBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O/c1-18(2,3)21-12-20-15-10-14(8-9-16(15)21)19-11-13-6-4-5-7-17(13)22/h4-10,12,19,22H,11H2,1-3H3.
What are the key properties of 2-[[(1-tert-butylbenzimidazol-5-yl)amino]methyl]phenol?
2-[[(1-tert-butylbenzimidazol-5-yl)amino]methyl]phenol has a molecular weight of 295.39 g/mol, XLogP of 4.11, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1-tert-butylbenzimidazol-5-yl)amino]methyl]phenol is sourced from PubChem (CID 769147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).