2-[(1H-benzimidazol-3-ium-2-ylamino)methyl]phenol chloride

C14H14ClN3O — CID 139146124

IUPAC2-[(1H-benzimidazol-3-ium-2-ylamino)methyl]phenol chloride
SMILESOc1ccccc1CNc1[nH]c2ccccc2[nH+]1.[Cl-]
InChIInChI=1S/C14H13N3O.ClH/c18-13-8-4-1-5-10(13)9-15-14-16-11-6-2-3-7-12(11)17-14;/h1-8,18H,9H2,(H2,15,16,17);1H
InChIKeyNIGVXXBIPQCBCW-UHFFFAOYSA-N
MW275.74 g/mol
LogP-0.70
Rot. Bonds3

About 2-[(1H-benzimidazol-3-ium-2-ylamino)methyl]phenol chloride

2-[(1H-benzimidazol-3-ium-2-ylamino)methyl]phenol chloride (PubChem CID 139146124) has the molecular formula C14H14ClN3O and a molecular weight of 275.74 g/mol. Its IUPAC name is 2-[(1H-benzimidazol-3-ium-2-ylamino)methyl]phenol chloride.

Molecular Properties

Compound Name2-[(1H-benzimidazol-3-ium-2-ylamino)methyl]phenol chloride
PubChem CID139146124
Molecular FormulaC14H14ClN3O
Molecular Weight275.74 g/mol
Exact Mass275.08
IUPAC Name2-[(1H-benzimidazol-3-ium-2-ylamino)methyl]phenol chloride
SMILESOc1ccccc1CNc1[nH]c2ccccc2[nH+]1.[Cl-]
InChIInChI=1S/C14H13N3O.ClH/c18-13-8-4-1-5-10(13)9-15-14-16-11-6-2-3-7-12(11)17-14;/h1-8,18H,9H2,(H2,15,16,17);1H
InChIKeyNIGVXXBIPQCBCW-UHFFFAOYSA-N
XLogP-0.70
TPSA62.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.74
LogP ≤ 5-0.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1H-benzimidazol-3-ium-2-ylmethanol bromide
CID 146026346
2-[[[(2-hydroxyphenyl)methylamino]methylamino]methyl]phenol
CID 59771868
2-[[4-(4-methylphenyl)anilino]methyl]phenol
CID 122182729
2-[[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]methyl]phenol
CID 106185668
2-[[2-(hydroxymethyl)anilino]methyl]phenol
CID 43743175
3-[(2-hydroxyanilino)methyl]-1H-quinolin-2-one
CID 46950057
2-[(2,6-dimethylanilino)methyl]phenol
CID 4863460
2-[(2-methylanilino)methyl]phenol
CID 3240149
2-[(2,3,4,5,6-pentafluoroanilino)methyl]phenol;hydrochloride
CID 44657879
(2-hydroxyphenyl)methylazanium
CID 6930904
2-[(2-bromoanilino)methyl]phenol;hydrochloride
CID 126460187
2-[[[3,6-dichloro-8-[(2-hydroxyphenyl)methylamino]-9H-carbazol-1-yl]amino]methyl]phenol
CID 102431898

Frequently Asked Questions

What is the IUPAC name of 2-[(1H-benzimidazol-3-ium-2-ylamino)methyl]phenol chloride?
The IUPAC name of 2-[(1H-benzimidazol-3-ium-2-ylamino)methyl]phenol chloride (CID 139146124) is 2-[(1H-benzimidazol-3-ium-2-ylamino)methyl]phenol chloride.
What is the SMILES notation for 2-[(1H-benzimidazol-3-ium-2-ylamino)methyl]phenol chloride?
The canonical SMILES for 2-[(1H-benzimidazol-3-ium-2-ylamino)methyl]phenol chloride is Oc1ccccc1CNc1[nH]c2ccccc2[nH+]1.[Cl-].
What is the InChIKey of 2-[(1H-benzimidazol-3-ium-2-ylamino)methyl]phenol chloride?
The InChIKey is NIGVXXBIPQCBCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O.ClH/c18-13-8-4-1-5-10(13)9-15-14-16-11-6-2-3-7-12(11)17-14;/h1-8,18H,9H2,(H2,15,16,17);1H.
What are the key properties of 2-[(1H-benzimidazol-3-ium-2-ylamino)methyl]phenol chloride?
2-[(1H-benzimidazol-3-ium-2-ylamino)methyl]phenol chloride has a molecular weight of 275.74 g/mol, XLogP of -0.70, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1H-benzimidazol-3-ium-2-ylamino)methyl]phenol chloride is sourced from PubChem (CID 139146124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).