4-chloro-2-[[(1-nonylbenzimidazol-2-yl)amino]methyl]phenol

C23H30ClN3O — CID 3390704

IUPAC4-chloro-2-[[(1-nonylbenzimidazol-2-yl)amino]methyl]phenol
SMILESCCCCCCCCCn1c(NCc2cc(Cl)ccc2O)nc2ccccc21
InChIInChI=1S/C23H30ClN3O/c1-2-3-4-5-6-7-10-15-27-21-12-9-8-11-20(21)26-23(27)25-17-18-16-19(24)13-14-22(18)28/h8-9,11-14,16,28H,2-7,10,15,17H2,1H3,(H,25,26)
InChIKeyZYOMVMSPRQITJN-UHFFFAOYSA-N
MW399.97 g/mol
LogP6.76
Rot. Bonds11

About 4-chloro-2-[[(1-nonylbenzimidazol-2-yl)amino]methyl]phenol

4-chloro-2-[[(1-nonylbenzimidazol-2-yl)amino]methyl]phenol (PubChem CID 3390704) has the molecular formula C23H30ClN3O and a molecular weight of 399.97 g/mol. Its IUPAC name is 4-chloro-2-[[(1-nonylbenzimidazol-2-yl)amino]methyl]phenol.

Molecular Properties

Compound Name4-chloro-2-[[(1-nonylbenzimidazol-2-yl)amino]methyl]phenol
PubChem CID3390704
Molecular FormulaC23H30ClN3O
Molecular Weight399.97 g/mol
Exact Mass399.21
IUPAC Name4-chloro-2-[[(1-nonylbenzimidazol-2-yl)amino]methyl]phenol
SMILESCCCCCCCCCn1c(NCc2cc(Cl)ccc2O)nc2ccccc21
InChIInChI=1S/C23H30ClN3O/c1-2-3-4-5-6-7-10-15-27-21-12-9-8-11-20(21)26-23(27)25-17-18-16-19(24)13-14-22(18)28/h8-9,11-14,16,28H,2-7,10,15,17H2,1H3,(H,25,26)
InChIKeyZYOMVMSPRQITJN-UHFFFAOYSA-N
XLogP6.76
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.97
LogP ≤ 56.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-chloro-2-[[(1-nonylbenzimidazol-2-yl)amino]methyl]phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[[(1-nonylbenzimidazol-2-yl)amino]methyl]phenol?
The IUPAC name of 4-chloro-2-[[(1-nonylbenzimidazol-2-yl)amino]methyl]phenol (CID 3390704) is 4-chloro-2-[[(1-nonylbenzimidazol-2-yl)amino]methyl]phenol.
What is the SMILES notation for 4-chloro-2-[[(1-nonylbenzimidazol-2-yl)amino]methyl]phenol?
The canonical SMILES for 4-chloro-2-[[(1-nonylbenzimidazol-2-yl)amino]methyl]phenol is CCCCCCCCCn1c(NCc2cc(Cl)ccc2O)nc2ccccc21.
What is the InChIKey of 4-chloro-2-[[(1-nonylbenzimidazol-2-yl)amino]methyl]phenol?
The InChIKey is ZYOMVMSPRQITJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClN3O/c1-2-3-4-5-6-7-10-15-27-21-12-9-8-11-20(21)26-23(27)25-17-18-16-19(24)13-14-22(18)28/h8-9,11-14,16,28H,2-7,10,15,17H2,1H3,(H,25,26).
What are the key properties of 4-chloro-2-[[(1-nonylbenzimidazol-2-yl)amino]methyl]phenol?
4-chloro-2-[[(1-nonylbenzimidazol-2-yl)amino]methyl]phenol has a molecular weight of 399.97 g/mol, XLogP of 6.76, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[(1-nonylbenzimidazol-2-yl)amino]methyl]phenol is sourced from PubChem (CID 3390704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).