2-[(1H-benzimidazol-2-ylamino)methyl]-4,6-dichlorophenol

C14H11Cl2N3O — CID 948072

IUPAC2-[(1H-benzimidazol-2-ylamino)methyl]-4,6-dichlorophenol
SMILESOc1c(Cl)cc(Cl)cc1CNc1nc2ccccc2[nH]1
InChIInChI=1S/C14H11Cl2N3O/c15-9-5-8(13(20)10(16)6-9)7-17-14-18-11-3-1-2-4-12(11)19-14/h1-6,20H,7H2,(H2,17,18,19)
InChIKeyPHXOGHJCYJBTPQ-UHFFFAOYSA-N
MW308.17 g/mol
LogP4.19
Rot. Bonds3

About 2-[(1H-benzimidazol-2-ylamino)methyl]-4,6-dichlorophenol

2-[(1H-benzimidazol-2-ylamino)methyl]-4,6-dichlorophenol (PubChem CID 948072) has the molecular formula C14H11Cl2N3O and a molecular weight of 308.17 g/mol. Its IUPAC name is 2-[(1H-benzimidazol-2-ylamino)methyl]-4,6-dichlorophenol.

Molecular Properties

Compound Name2-[(1H-benzimidazol-2-ylamino)methyl]-4,6-dichlorophenol
PubChem CID948072
Molecular FormulaC14H11Cl2N3O
Molecular Weight308.17 g/mol
Exact Mass307.03
IUPAC Name2-[(1H-benzimidazol-2-ylamino)methyl]-4,6-dichlorophenol
SMILESOc1c(Cl)cc(Cl)cc1CNc1nc2ccccc2[nH]1
InChIInChI=1S/C14H11Cl2N3O/c15-9-5-8(13(20)10(16)6-9)7-17-14-18-11-3-1-2-4-12(11)19-14/h1-6,20H,7H2,(H2,17,18,19)
InChIKeyPHXOGHJCYJBTPQ-UHFFFAOYSA-N
XLogP4.19
TPSA60.94 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.17
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2'-Hydroxyphenyl)benzimidazole
CID 18075
2-(3'-Amino-5-chloro-2-hydroxy-biphenyl-3-yl)-1H-benzoimidazole-5-carboxamidine
CID 135855944
2-[(1H-benzimidazol-2-ylamino)methyl]-4-chlorophenol
CID 787413
2-[(1H-benzimidazol-2-ylamino)methyl]-4-methylphenol
CID 787402
4-chloro-2-(1-{[1-(prop-2-en-1-yl)-1H-benzimidazol-2-yl]amino}ethyl)phenol
CID 2947885
N'-(1H-benzimidazol-2-yl)-N-[(3,5-dichloro-2-ethoxyphenyl)methyl]propane-1,3-diamine
CID 44392810
N'-(1H-benzimidazol-2-yl)-N-(6,8-dichloro-3,4-dihydro-2H-chromen-4-yl)propane-1,3-diamine
CID 44533978
2,4-dichloro-6-[[[(3S)-1-(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)piperidin-3-yl]amino]methyl]phenol
CID 118896200
2-(5-Chloro-2-hydroxy-biphenyl-3-yl)-1H-benzoimidazole-5-carboxamidine
CID 135533257
4-chloro-2-(6-nitro-1H-benzimidazol-2-yl)phenol
CID 135665569
4-chloro-2-{[(1-ethyl-1H-benzimidazol-2-yl)amino]methyl}phenol
CID 715153
2-(1H-benzo[d]imidazol-2-yl)-4-chlorophenol
CID 3511211

Frequently Asked Questions

What is the IUPAC name of 2-[(1H-benzimidazol-2-ylamino)methyl]-4,6-dichlorophenol?
The IUPAC name of 2-[(1H-benzimidazol-2-ylamino)methyl]-4,6-dichlorophenol (CID 948072) is 2-[(1H-benzimidazol-2-ylamino)methyl]-4,6-dichlorophenol.
What is the SMILES notation for 2-[(1H-benzimidazol-2-ylamino)methyl]-4,6-dichlorophenol?
The canonical SMILES for 2-[(1H-benzimidazol-2-ylamino)methyl]-4,6-dichlorophenol is Oc1c(Cl)cc(Cl)cc1CNc1nc2ccccc2[nH]1.
What is the InChIKey of 2-[(1H-benzimidazol-2-ylamino)methyl]-4,6-dichlorophenol?
The InChIKey is PHXOGHJCYJBTPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl2N3O/c15-9-5-8(13(20)10(16)6-9)7-17-14-18-11-3-1-2-4-12(11)19-14/h1-6,20H,7H2,(H2,17,18,19).
What are the key properties of 2-[(1H-benzimidazol-2-ylamino)methyl]-4,6-dichlorophenol?
2-[(1H-benzimidazol-2-ylamino)methyl]-4,6-dichlorophenol has a molecular weight of 308.17 g/mol, XLogP of 4.19, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1H-benzimidazol-2-ylamino)methyl]-4,6-dichlorophenol is sourced from PubChem (CID 948072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).