2,4-dibromo-6-[[(1-butylbenzimidazol-2-yl)amino]methyl]phenol

C18H19Br2N3O — CID 3736134

IUPAC2,4-dibromo-6-[[(1-butylbenzimidazol-2-yl)amino]methyl]phenol
SMILESCCCCn1c(NCc2cc(Br)cc(Br)c2O)nc2ccccc21
InChIInChI=1S/C18H19Br2N3O/c1-2-3-8-23-16-7-5-4-6-15(16)22-18(23)21-11-12-9-13(19)10-14(20)17(12)24/h4-7,9-10,24H,2-3,8,11H2,1H3,(H,21,22)
InChIKeyQFLUAXMDPGUTGF-UHFFFAOYSA-N
MW453.18 g/mol
LogP5.68
Rot. Bonds6

About 2,4-dibromo-6-[[(1-butylbenzimidazol-2-yl)amino]methyl]phenol

2,4-dibromo-6-[[(1-butylbenzimidazol-2-yl)amino]methyl]phenol (PubChem CID 3736134) has the molecular formula C18H19Br2N3O and a molecular weight of 453.18 g/mol. Its IUPAC name is 2,4-dibromo-6-[[(1-butylbenzimidazol-2-yl)amino]methyl]phenol.

Molecular Properties

Compound Name2,4-dibromo-6-[[(1-butylbenzimidazol-2-yl)amino]methyl]phenol
PubChem CID3736134
Molecular FormulaC18H19Br2N3O
Molecular Weight453.18 g/mol
Exact Mass450.99
IUPAC Name2,4-dibromo-6-[[(1-butylbenzimidazol-2-yl)amino]methyl]phenol
SMILESCCCCn1c(NCc2cc(Br)cc(Br)c2O)nc2ccccc21
InChIInChI=1S/C18H19Br2N3O/c1-2-3-8-23-16-7-5-4-6-15(16)22-18(23)21-11-12-9-13(19)10-14(20)17(12)24/h4-7,9-10,24H,2-3,8,11H2,1H3,(H,21,22)
InChIKeyQFLUAXMDPGUTGF-UHFFFAOYSA-N
XLogP5.68
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.18
LogP ≤ 55.68
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-[[(1-hexylbenzimidazol-2-yl)amino]methyl]phenol
CID 3442786
4-bromo-2-[[(1-ethylbenzimidazol-2-yl)amino]methyl]phenol
CID 787412
4-chloro-2-[[(1-hexylbenzimidazol-2-yl)amino]methyl]phenol
CID 4592910
1-butyl-N-[(2,3-dimethoxyphenyl)methyl]benzimidazol-2-amine
CID 4265206
2-[[(1-nonylbenzimidazol-2-yl)amino]methyl]-6-prop-2-enylphenol
CID 3816639
2-[(1-pentylbenzimidazol-2-yl)amino]ethanol
CID 4697809
N-[(2,4-dimethoxyphenyl)methyl]-1-propylbenzimidazol-2-amine
CID 937254
N-(1H-indol-3-ylmethyl)-1-pentylbenzimidazol-2-amine
CID 4205346
1-butyl-2-(1-butylbenzimidazol-2-yl)benzimidazole
CID 4014777
3-[(1-heptylbenzimidazol-2-yl)amino]propan-1-ol;hydrobromide
CID 2852129
(1-pentylbenzimidazol-2-yl)hydrazine
CID 4136867
2-[[[1-[2-(diethylazaniumyl)ethyl]benzimidazol-2-yl]amino]methyl]phenolate
CID 1399055

Frequently Asked Questions

What is the IUPAC name of 2,4-dibromo-6-[[(1-butylbenzimidazol-2-yl)amino]methyl]phenol?
The IUPAC name of 2,4-dibromo-6-[[(1-butylbenzimidazol-2-yl)amino]methyl]phenol (CID 3736134) is 2,4-dibromo-6-[[(1-butylbenzimidazol-2-yl)amino]methyl]phenol.
What is the SMILES notation for 2,4-dibromo-6-[[(1-butylbenzimidazol-2-yl)amino]methyl]phenol?
The canonical SMILES for 2,4-dibromo-6-[[(1-butylbenzimidazol-2-yl)amino]methyl]phenol is CCCCn1c(NCc2cc(Br)cc(Br)c2O)nc2ccccc21.
What is the InChIKey of 2,4-dibromo-6-[[(1-butylbenzimidazol-2-yl)amino]methyl]phenol?
The InChIKey is QFLUAXMDPGUTGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Br2N3O/c1-2-3-8-23-16-7-5-4-6-15(16)22-18(23)21-11-12-9-13(19)10-14(20)17(12)24/h4-7,9-10,24H,2-3,8,11H2,1H3,(H,21,22).
What are the key properties of 2,4-dibromo-6-[[(1-butylbenzimidazol-2-yl)amino]methyl]phenol?
2,4-dibromo-6-[[(1-butylbenzimidazol-2-yl)amino]methyl]phenol has a molecular weight of 453.18 g/mol, XLogP of 5.68, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dibromo-6-[[(1-butylbenzimidazol-2-yl)amino]methyl]phenol is sourced from PubChem (CID 3736134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).