4-bromo-2-[[(1-butylbenzimidazol-2-yl)amino]methyl]phenol

C18H20BrN3O — CID 2901770

IUPAC4-bromo-2-[[(1-butylbenzimidazol-2-yl)amino]methyl]phenol
SMILESCCCCn1c(NCc2cc(Br)ccc2O)nc2ccccc21
InChIInChI=1S/C18H20BrN3O/c1-2-3-10-22-16-7-5-4-6-15(16)21-18(22)20-12-13-11-14(19)8-9-17(13)23/h4-9,11,23H,2-3,10,12H2,1H3,(H,20,21)
InChIKeyJKAWNZMERHJFSN-UHFFFAOYSA-N
MW374.28 g/mol
LogP4.92
Rot. Bonds6

About 4-bromo-2-[[(1-butylbenzimidazol-2-yl)amino]methyl]phenol

4-bromo-2-[[(1-butylbenzimidazol-2-yl)amino]methyl]phenol (PubChem CID 2901770) has the molecular formula C18H20BrN3O and a molecular weight of 374.28 g/mol. Its IUPAC name is 4-bromo-2-[[(1-butylbenzimidazol-2-yl)amino]methyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[[(1-butylbenzimidazol-2-yl)amino]methyl]phenol
PubChem CID2901770
Molecular FormulaC18H20BrN3O
Molecular Weight374.28 g/mol
Exact Mass373.08
IUPAC Name4-bromo-2-[[(1-butylbenzimidazol-2-yl)amino]methyl]phenol
SMILESCCCCn1c(NCc2cc(Br)ccc2O)nc2ccccc21
InChIInChI=1S/C18H20BrN3O/c1-2-3-10-22-16-7-5-4-6-15(16)21-18(22)20-12-13-11-14(19)8-9-17(13)23/h4-9,11,23H,2-3,10,12H2,1H3,(H,20,21)
InChIKeyJKAWNZMERHJFSN-UHFFFAOYSA-N
XLogP4.92
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.28
LogP ≤ 54.92
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-bromo-2-[[(1-butylbenzimidazol-2-yl)amino]methyl]phenol?
The IUPAC name of 4-bromo-2-[[(1-butylbenzimidazol-2-yl)amino]methyl]phenol (CID 2901770) is 4-bromo-2-[[(1-butylbenzimidazol-2-yl)amino]methyl]phenol.
What is the SMILES notation for 4-bromo-2-[[(1-butylbenzimidazol-2-yl)amino]methyl]phenol?
The canonical SMILES for 4-bromo-2-[[(1-butylbenzimidazol-2-yl)amino]methyl]phenol is CCCCn1c(NCc2cc(Br)ccc2O)nc2ccccc21.
What is the InChIKey of 4-bromo-2-[[(1-butylbenzimidazol-2-yl)amino]methyl]phenol?
The InChIKey is JKAWNZMERHJFSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrN3O/c1-2-3-10-22-16-7-5-4-6-15(16)21-18(22)20-12-13-11-14(19)8-9-17(13)23/h4-9,11,23H,2-3,10,12H2,1H3,(H,20,21).
What are the key properties of 4-bromo-2-[[(1-butylbenzimidazol-2-yl)amino]methyl]phenol?
4-bromo-2-[[(1-butylbenzimidazol-2-yl)amino]methyl]phenol has a molecular weight of 374.28 g/mol, XLogP of 4.92, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[[(1-butylbenzimidazol-2-yl)amino]methyl]phenol is sourced from PubChem (CID 2901770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).