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

C16H16BrN3O — CID 787412

IUPAC4-bromo-2-[[(1-ethylbenzimidazol-2-yl)amino]methyl]phenol
SMILESCCn1c(NCc2cc(Br)ccc2O)nc2ccccc21
InChIInChI=1S/C16H16BrN3O/c1-2-20-14-6-4-3-5-13(14)19-16(20)18-10-11-9-12(17)7-8-15(11)21/h3-9,21H,2,10H2,1H3,(H,18,19)
InChIKeyGUVFPFMXZFAHAM-UHFFFAOYSA-N
MW346.23 g/mol
LogP4.14
Rot. Bonds4

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

4-bromo-2-[[(1-ethylbenzimidazol-2-yl)amino]methyl]phenol (PubChem CID 787412) has the molecular formula C16H16BrN3O and a molecular weight of 346.23 g/mol. Its IUPAC name is 4-bromo-2-[[(1-ethylbenzimidazol-2-yl)amino]methyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[[(1-ethylbenzimidazol-2-yl)amino]methyl]phenol
PubChem CID787412
Molecular FormulaC16H16BrN3O
Molecular Weight346.23 g/mol
Exact Mass345.05
IUPAC Name4-bromo-2-[[(1-ethylbenzimidazol-2-yl)amino]methyl]phenol
SMILESCCn1c(NCc2cc(Br)ccc2O)nc2ccccc21
InChIInChI=1S/C16H16BrN3O/c1-2-20-14-6-4-3-5-13(14)19-16(20)18-10-11-9-12(17)7-8-15(11)21/h3-9,21H,2,10H2,1H3,(H,18,19)
InChIKeyGUVFPFMXZFAHAM-UHFFFAOYSA-N
XLogP4.14
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.23
LogP ≤ 54.14
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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Related Compounds

2,4-dibromo-6-[[(1-butylbenzimidazol-2-yl)amino]methyl]phenol
CID 3736134
4-chloro-2-[[(1-hexylbenzimidazol-2-yl)amino]methyl]phenol
CID 4592910
2-[[(1-hexylbenzimidazol-2-yl)amino]methyl]phenol
CID 3442786
1-ethyl-N-(1H-indol-3-ylmethyl)benzimidazol-2-amine
CID 647353
4-chloro-2-[[(1-prop-2-enylbenzimidazol-2-yl)amino]methyl]phenol
CID 951158
N-[(4-chlorophenyl)methyl]-1-ethylbenzimidazol-2-amine
CID 7013067
N-[(2,3-dimethoxyphenyl)methyl]-1-ethylbenzimidazol-2-amine
CID 936324
4-bromo-2-[(1-ethylbenzimidazol-2-yl)iminomethyl]phenol
CID 3598665
N-[(3,4-dimethoxyphenyl)methyl]-1-ethylbenzimidazol-2-amine
CID 937788
3-bromo-N-[(1-ethylbenzimidazol-2-yl)methyl]aniline
CID 61020848
1-ethyl-N-[(3-methylthiophen-2-yl)methyl]benzimidazol-2-amine
CID 7342846
4-bromo-N-[(1-ethylbenzimidazol-2-yl)methyl]-2-fluoroaniline
CID 61020055

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[[(1-ethylbenzimidazol-2-yl)amino]methyl]phenol?
The IUPAC name of 4-bromo-2-[[(1-ethylbenzimidazol-2-yl)amino]methyl]phenol (CID 787412) is 4-bromo-2-[[(1-ethylbenzimidazol-2-yl)amino]methyl]phenol.
What is the SMILES notation for 4-bromo-2-[[(1-ethylbenzimidazol-2-yl)amino]methyl]phenol?
The canonical SMILES for 4-bromo-2-[[(1-ethylbenzimidazol-2-yl)amino]methyl]phenol is CCn1c(NCc2cc(Br)ccc2O)nc2ccccc21.
What is the InChIKey of 4-bromo-2-[[(1-ethylbenzimidazol-2-yl)amino]methyl]phenol?
The InChIKey is GUVFPFMXZFAHAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN3O/c1-2-20-14-6-4-3-5-13(14)19-16(20)18-10-11-9-12(17)7-8-15(11)21/h3-9,21H,2,10H2,1H3,(H,18,19).
What are the key properties of 4-bromo-2-[[(1-ethylbenzimidazol-2-yl)amino]methyl]phenol?
4-bromo-2-[[(1-ethylbenzimidazol-2-yl)amino]methyl]phenol has a molecular weight of 346.23 g/mol, XLogP of 4.14, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[[(1-ethylbenzimidazol-2-yl)amino]methyl]phenol is sourced from PubChem (CID 787412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).