2-(1H-benzimidazol-2-ylamino)-6-(diethylaminomethyl)-4-methylphenol

C19H24N4O — CID 164613920

IUPAC2-(1H-benzimidazol-2-ylamino)-6-(diethylaminomethyl)-4-methylphenol
SMILESCCN(CC)Cc1cc(C)cc(Nc2nc3ccccc3[nH]2)c1O
InChIInChI=1S/C19H24N4O/c1-4-23(5-2)12-14-10-13(3)11-17(18(14)24)22-19-20-15-8-6-7-9-16(15)21-19/h6-11,24H,4-5,12H2,1-3H3,(H2,20,21,22)
InChIKeyGWIRHBOLTSSBHZ-UHFFFAOYSA-N
MW324.43 g/mol
LogP4.16
Rot. Bonds6

About 2-(1H-benzimidazol-2-ylamino)-6-(diethylaminomethyl)-4-methylphenol

2-(1H-benzimidazol-2-ylamino)-6-(diethylaminomethyl)-4-methylphenol (PubChem CID 164613920) has the molecular formula C19H24N4O and a molecular weight of 324.43 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-ylamino)-6-(diethylaminomethyl)-4-methylphenol.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-ylamino)-6-(diethylaminomethyl)-4-methylphenol
PubChem CID164613920
Molecular FormulaC19H24N4O
Molecular Weight324.43 g/mol
Exact Mass324.20
IUPAC Name2-(1H-benzimidazol-2-ylamino)-6-(diethylaminomethyl)-4-methylphenol
SMILESCCN(CC)Cc1cc(C)cc(Nc2nc3ccccc3[nH]2)c1O
InChIInChI=1S/C19H24N4O/c1-4-23(5-2)12-14-10-13(3)11-17(18(14)24)22-19-20-15-8-6-7-9-16(15)21-19/h6-11,24H,4-5,12H2,1-3H3,(H2,20,21,22)
InChIKeyGWIRHBOLTSSBHZ-UHFFFAOYSA-N
XLogP4.16
TPSA64.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.43
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-ylamino)-6-(diethylaminomethyl)-4-methylphenol?
The IUPAC name of 2-(1H-benzimidazol-2-ylamino)-6-(diethylaminomethyl)-4-methylphenol (CID 164613920) is 2-(1H-benzimidazol-2-ylamino)-6-(diethylaminomethyl)-4-methylphenol.
What is the SMILES notation for 2-(1H-benzimidazol-2-ylamino)-6-(diethylaminomethyl)-4-methylphenol?
The canonical SMILES for 2-(1H-benzimidazol-2-ylamino)-6-(diethylaminomethyl)-4-methylphenol is CCN(CC)Cc1cc(C)cc(Nc2nc3ccccc3[nH]2)c1O.
What is the InChIKey of 2-(1H-benzimidazol-2-ylamino)-6-(diethylaminomethyl)-4-methylphenol?
The InChIKey is GWIRHBOLTSSBHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O/c1-4-23(5-2)12-14-10-13(3)11-17(18(14)24)22-19-20-15-8-6-7-9-16(15)21-19/h6-11,24H,4-5,12H2,1-3H3,(H2,20,21,22).
What are the key properties of 2-(1H-benzimidazol-2-ylamino)-6-(diethylaminomethyl)-4-methylphenol?
2-(1H-benzimidazol-2-ylamino)-6-(diethylaminomethyl)-4-methylphenol has a molecular weight of 324.43 g/mol, XLogP of 4.16, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-ylamino)-6-(diethylaminomethyl)-4-methylphenol is sourced from PubChem (CID 164613920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).