1-(4-aminophenoxy)-3-(benzimidazol-1-yl)propan-2-ol;dihydrochloride

C16H19Cl2N3O2 — CID 46736435

IUPAC1-(4-aminophenoxy)-3-(benzimidazol-1-yl)propan-2-ol;dihydrochloride
SMILESCl.Cl.Nc1ccc(OCC(O)Cn2cnc3ccccc32)cc1
InChIInChI=1S/C16H17N3O2.2ClH/c17-12-5-7-14(8-6-12)21-10-13(20)9-19-11-18-15-3-1-2-4-16(15)19;;/h1-8,11,13,20H,9-10,17H2;2*1H
InChIKeyJJTHAJHCTOHQSU-UHFFFAOYSA-N
MW356.25 g/mol
LogP2.90
Rot. Bonds5

About 1-(4-aminophenoxy)-3-(benzimidazol-1-yl)propan-2-ol;dihydrochloride

1-(4-aminophenoxy)-3-(benzimidazol-1-yl)propan-2-ol;dihydrochloride (PubChem CID 46736435) has the molecular formula C16H19Cl2N3O2 and a molecular weight of 356.25 g/mol. Its IUPAC name is 1-(4-aminophenoxy)-3-(benzimidazol-1-yl)propan-2-ol;dihydrochloride.

Molecular Properties

Compound Name1-(4-aminophenoxy)-3-(benzimidazol-1-yl)propan-2-ol;dihydrochloride
PubChem CID46736435
Molecular FormulaC16H19Cl2N3O2
Molecular Weight356.25 g/mol
Exact Mass355.09
IUPAC Name1-(4-aminophenoxy)-3-(benzimidazol-1-yl)propan-2-ol;dihydrochloride
SMILESCl.Cl.Nc1ccc(OCC(O)Cn2cnc3ccccc32)cc1
InChIInChI=1S/C16H17N3O2.2ClH/c17-12-5-7-14(8-6-12)21-10-13(20)9-19-11-18-15-3-1-2-4-16(15)19;;/h1-8,11,13,20H,9-10,17H2;2*1H
InChIKeyJJTHAJHCTOHQSU-UHFFFAOYSA-N
XLogP2.90
TPSA73.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.25
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-(benzimidazol-1-yl)-3-(4-iodophenoxy)propan-2-ol
CID 583226
(2R)-1-(benzimidazol-1-yl)-3-(4-iodophenoxy)propan-2-ol
CID 1120288
(2R)-1-(benzimidazol-1-yl)-3-(4-chlorophenoxy)propan-2-ol
CID 800546
1-(2-aminophenoxy)-3-(benzimidazol-1-yl)propan-2-ol
CID 62269353
2-[(2S)-3-(benzimidazol-1-yl)-2-hydroxypropoxy]anthracene-9,10-dione
CID 7182495
(2R)-1-(benzimidazol-1-yl)-3-(2-methylphenoxy)propan-2-ol
CID 819220
(2S)-1-(benzimidazol-1-yl)-3-(2-methoxyphenoxy)propan-2-ol
CID 879495
3-[3-(benzimidazol-1-yl)-2-hydroxypropoxy]benzoic acid
CID 3130415
1-(4-aminophenoxy)-3-(4,5-dimethylimidazol-1-yl)propan-2-ol
CID 62350715
1-(benzimidazol-1-yl)butan-2-ol
CID 53276318
methyl 3-[3-(benzimidazol-1-yl)-2-hydroxypropoxy]naphthalene-2-carboxylate
CID 23736459
1-(benzimidazol-1-yl)-3-[(4-chlorophenyl)methoxy]propan-2-ol
CID 16553417

Frequently Asked Questions

What is the IUPAC name of 1-(4-aminophenoxy)-3-(benzimidazol-1-yl)propan-2-ol;dihydrochloride?
The IUPAC name of 1-(4-aminophenoxy)-3-(benzimidazol-1-yl)propan-2-ol;dihydrochloride (CID 46736435) is 1-(4-aminophenoxy)-3-(benzimidazol-1-yl)propan-2-ol;dihydrochloride.
What is the SMILES notation for 1-(4-aminophenoxy)-3-(benzimidazol-1-yl)propan-2-ol;dihydrochloride?
The canonical SMILES for 1-(4-aminophenoxy)-3-(benzimidazol-1-yl)propan-2-ol;dihydrochloride is Cl.Cl.Nc1ccc(OCC(O)Cn2cnc3ccccc32)cc1.
What is the InChIKey of 1-(4-aminophenoxy)-3-(benzimidazol-1-yl)propan-2-ol;dihydrochloride?
The InChIKey is JJTHAJHCTOHQSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2.2ClH/c17-12-5-7-14(8-6-12)21-10-13(20)9-19-11-18-15-3-1-2-4-16(15)19;;/h1-8,11,13,20H,9-10,17H2;2*1H.
What are the key properties of 1-(4-aminophenoxy)-3-(benzimidazol-1-yl)propan-2-ol;dihydrochloride?
1-(4-aminophenoxy)-3-(benzimidazol-1-yl)propan-2-ol;dihydrochloride has a molecular weight of 356.25 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminophenoxy)-3-(benzimidazol-1-yl)propan-2-ol;dihydrochloride is sourced from PubChem (CID 46736435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).