4-bromo-2-[(E)-(1-butylbenzimidazol-2-yl)iminomethyl]phenol

C18H18BrN3O — CID 135641159

IUPAC4-bromo-2-[(E)-(1-butylbenzimidazol-2-yl)iminomethyl]phenol
SMILESCCCCn1c(/N=C/c2cc(Br)ccc2O)nc2ccccc21
InChIInChI=1S/C18H18BrN3O/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/h4-9,11-12,23H,2-3,10H2,1H3/b20-12+
InChIKeyVPQIOOJUQQVWTQ-UDWIEESQSA-N
MW372.27 g/mol
LogP5.06
Rot. Bonds5

About 4-bromo-2-[(E)-(1-butylbenzimidazol-2-yl)iminomethyl]phenol

4-bromo-2-[(E)-(1-butylbenzimidazol-2-yl)iminomethyl]phenol (PubChem CID 135641159) has the molecular formula C18H18BrN3O and a molecular weight of 372.27 g/mol. Its IUPAC name is 4-bromo-2-[(E)-(1-butylbenzimidazol-2-yl)iminomethyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[(E)-(1-butylbenzimidazol-2-yl)iminomethyl]phenol
PubChem CID135641159
Molecular FormulaC18H18BrN3O
Molecular Weight372.27 g/mol
Exact Mass371.06
IUPAC Name4-bromo-2-[(E)-(1-butylbenzimidazol-2-yl)iminomethyl]phenol
SMILESCCCCn1c(/N=C/c2cc(Br)ccc2O)nc2ccccc21
InChIInChI=1S/C18H18BrN3O/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/h4-9,11-12,23H,2-3,10H2,1H3/b20-12+
InChIKeyVPQIOOJUQQVWTQ-UDWIEESQSA-N
XLogP5.06
TPSA50.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.27
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-bromo-2-[(1-ethylbenzimidazol-2-yl)iminomethyl]phenol
CID 3598665
6-bromo-1-[(E)-(1-heptylbenzimidazol-2-yl)iminomethyl]naphthalen-2-ol
CID 135606674
2-[(E)-(1-hexadecylbenzimidazol-2-yl)iminomethyl]-4-methoxyphenol
CID 135549648
2-[(E)-(1-benzylbenzimidazol-2-yl)iminomethyl]-4-bromophenol
CID 135572140
2-[(E)-[1-[2-(diethylamino)ethyl]benzimidazol-2-yl]iminomethyl]phenol
CID 135822358
2-[(E)-(1-butylbenzimidazol-2-yl)iminomethyl]-6-nitrophenol
CID 135822244
2-[(E)-(1-butylbenzimidazol-2-yl)iminomethyl]-4-methoxy-6-nitrophenol
CID 135685011
1-butyl-2-(1-butylbenzimidazol-2-yl)benzimidazole
CID 4014777
2-[(1-benzylbenzimidazol-2-yl)iminomethyl]-5-ethoxyphenol
CID 1218144
2,4-dibromo-6-[[(1-butylbenzimidazol-2-yl)amino]methyl]phenol
CID 3736134
2-(4-bromophenyl)-1-pentylbenzimidazole
CID 17001128
1-[(1-methylbenzimidazol-2-yl)iminomethyl]naphthalen-2-ol
CID 680090

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(E)-(1-butylbenzimidazol-2-yl)iminomethyl]phenol?
The IUPAC name of 4-bromo-2-[(E)-(1-butylbenzimidazol-2-yl)iminomethyl]phenol (CID 135641159) is 4-bromo-2-[(E)-(1-butylbenzimidazol-2-yl)iminomethyl]phenol.
What is the SMILES notation for 4-bromo-2-[(E)-(1-butylbenzimidazol-2-yl)iminomethyl]phenol?
The canonical SMILES for 4-bromo-2-[(E)-(1-butylbenzimidazol-2-yl)iminomethyl]phenol is CCCCn1c(/N=C/c2cc(Br)ccc2O)nc2ccccc21.
What is the InChIKey of 4-bromo-2-[(E)-(1-butylbenzimidazol-2-yl)iminomethyl]phenol?
The InChIKey is VPQIOOJUQQVWTQ-UDWIEESQSA-N. The full InChI is InChI=1S/C18H18BrN3O/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/h4-9,11-12,23H,2-3,10H2,1H3/b20-12+.
What are the key properties of 4-bromo-2-[(E)-(1-butylbenzimidazol-2-yl)iminomethyl]phenol?
4-bromo-2-[(E)-(1-butylbenzimidazol-2-yl)iminomethyl]phenol has a molecular weight of 372.27 g/mol, XLogP of 5.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(E)-(1-butylbenzimidazol-2-yl)iminomethyl]phenol is sourced from PubChem (CID 135641159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).