4-(1H-benzimidazol-2-ylamino)-2-(diethylaminomethyl)phenol

C18H22N4O — CID 164628999

IUPAC4-(1H-benzimidazol-2-ylamino)-2-(diethylaminomethyl)phenol
SMILESCCN(CC)Cc1cc(Nc2nc3ccccc3[nH]2)ccc1O
InChIInChI=1S/C18H22N4O/c1-3-22(4-2)12-13-11-14(9-10-17(13)23)19-18-20-15-7-5-6-8-16(15)21-18/h5-11,23H,3-4,12H2,1-2H3,(H2,19,20,21)
InChIKeyZBQBJYHEDOOICM-UHFFFAOYSA-N
MW310.40 g/mol
LogP3.85
Rot. Bonds6

About 4-(1H-benzimidazol-2-ylamino)-2-(diethylaminomethyl)phenol

4-(1H-benzimidazol-2-ylamino)-2-(diethylaminomethyl)phenol (PubChem CID 164628999) has the molecular formula C18H22N4O and a molecular weight of 310.40 g/mol. Its IUPAC name is 4-(1H-benzimidazol-2-ylamino)-2-(diethylaminomethyl)phenol.

Molecular Properties

Compound Name4-(1H-benzimidazol-2-ylamino)-2-(diethylaminomethyl)phenol
PubChem CID164628999
Molecular FormulaC18H22N4O
Molecular Weight310.40 g/mol
Exact Mass310.18
IUPAC Name4-(1H-benzimidazol-2-ylamino)-2-(diethylaminomethyl)phenol
SMILESCCN(CC)Cc1cc(Nc2nc3ccccc3[nH]2)ccc1O
InChIInChI=1S/C18H22N4O/c1-3-22(4-2)12-13-11-14(9-10-17(13)23)19-18-20-15-7-5-6-8-16(15)21-18/h5-11,23H,3-4,12H2,1-2H3,(H2,19,20,21)
InChIKeyZBQBJYHEDOOICM-UHFFFAOYSA-N
XLogP3.85
TPSA64.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1H-benzimidazol-2-ylamino)-2-(diethylaminomethyl)phenol?
The IUPAC name of 4-(1H-benzimidazol-2-ylamino)-2-(diethylaminomethyl)phenol (CID 164628999) is 4-(1H-benzimidazol-2-ylamino)-2-(diethylaminomethyl)phenol.
What is the SMILES notation for 4-(1H-benzimidazol-2-ylamino)-2-(diethylaminomethyl)phenol?
The canonical SMILES for 4-(1H-benzimidazol-2-ylamino)-2-(diethylaminomethyl)phenol is CCN(CC)Cc1cc(Nc2nc3ccccc3[nH]2)ccc1O.
What is the InChIKey of 4-(1H-benzimidazol-2-ylamino)-2-(diethylaminomethyl)phenol?
The InChIKey is ZBQBJYHEDOOICM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O/c1-3-22(4-2)12-13-11-14(9-10-17(13)23)19-18-20-15-7-5-6-8-16(15)21-18/h5-11,23H,3-4,12H2,1-2H3,(H2,19,20,21).
What are the key properties of 4-(1H-benzimidazol-2-ylamino)-2-(diethylaminomethyl)phenol?
4-(1H-benzimidazol-2-ylamino)-2-(diethylaminomethyl)phenol has a molecular weight of 310.40 g/mol, XLogP of 3.85, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-benzimidazol-2-ylamino)-2-(diethylaminomethyl)phenol is sourced from PubChem (CID 164628999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).