2-[[2-(1H-benzimidazol-2-ylamino)ethyl-ethylamino]methyl]-5-chlorophenol

C18H21ClN4O — CID 155538573

IUPAC2-[[2-(1H-benzimidazol-2-ylamino)ethyl-ethylamino]methyl]-5-chlorophenol
SMILESCCN(CCNc1nc2ccccc2[nH]1)Cc1ccc(Cl)cc1O
InChIInChI=1S/C18H21ClN4O/c1-2-23(12-13-7-8-14(19)11-17(13)24)10-9-20-18-21-15-5-3-4-6-16(15)22-18/h3-8,11,24H,2,9-10,12H2,1H3,(H2,20,21,22)
InChIKeyFDBWZGMIZWBPDL-UHFFFAOYSA-N
MW344.85 g/mol
LogP3.86
Rot. Bonds7

About 2-[[2-(1H-benzimidazol-2-ylamino)ethyl-ethylamino]methyl]-5-chlorophenol

2-[[2-(1H-benzimidazol-2-ylamino)ethyl-ethylamino]methyl]-5-chlorophenol (PubChem CID 155538573) has the molecular formula C18H21ClN4O and a molecular weight of 344.85 g/mol. Its IUPAC name is 2-[[2-(1H-benzimidazol-2-ylamino)ethyl-ethylamino]methyl]-5-chlorophenol.

Molecular Properties

Compound Name2-[[2-(1H-benzimidazol-2-ylamino)ethyl-ethylamino]methyl]-5-chlorophenol
PubChem CID155538573
Molecular FormulaC18H21ClN4O
Molecular Weight344.85 g/mol
Exact Mass344.14
IUPAC Name2-[[2-(1H-benzimidazol-2-ylamino)ethyl-ethylamino]methyl]-5-chlorophenol
SMILESCCN(CCNc1nc2ccccc2[nH]1)Cc1ccc(Cl)cc1O
InChIInChI=1S/C18H21ClN4O/c1-2-23(12-13-7-8-14(19)11-17(13)24)10-9-20-18-21-15-5-3-4-6-16(15)22-18/h3-8,11,24H,2,9-10,12H2,1H3,(H2,20,21,22)
InChIKeyFDBWZGMIZWBPDL-UHFFFAOYSA-N
XLogP3.86
TPSA64.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.85
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1H-benzimidazol-2-ylamino)ethyl-ethylamino]methyl]-5-chlorophenol?
The IUPAC name of 2-[[2-(1H-benzimidazol-2-ylamino)ethyl-ethylamino]methyl]-5-chlorophenol (CID 155538573) is 2-[[2-(1H-benzimidazol-2-ylamino)ethyl-ethylamino]methyl]-5-chlorophenol.
What is the SMILES notation for 2-[[2-(1H-benzimidazol-2-ylamino)ethyl-ethylamino]methyl]-5-chlorophenol?
The canonical SMILES for 2-[[2-(1H-benzimidazol-2-ylamino)ethyl-ethylamino]methyl]-5-chlorophenol is CCN(CCNc1nc2ccccc2[nH]1)Cc1ccc(Cl)cc1O.
What is the InChIKey of 2-[[2-(1H-benzimidazol-2-ylamino)ethyl-ethylamino]methyl]-5-chlorophenol?
The InChIKey is FDBWZGMIZWBPDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN4O/c1-2-23(12-13-7-8-14(19)11-17(13)24)10-9-20-18-21-15-5-3-4-6-16(15)22-18/h3-8,11,24H,2,9-10,12H2,1H3,(H2,20,21,22).
What are the key properties of 2-[[2-(1H-benzimidazol-2-ylamino)ethyl-ethylamino]methyl]-5-chlorophenol?
2-[[2-(1H-benzimidazol-2-ylamino)ethyl-ethylamino]methyl]-5-chlorophenol has a molecular weight of 344.85 g/mol, XLogP of 3.86, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1H-benzimidazol-2-ylamino)ethyl-ethylamino]methyl]-5-chlorophenol is sourced from PubChem (CID 155538573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).