1-[2-(4-chlorophenoxy)ethylamino]-5-imidazol-1-ylpentan-1-ol;dihydrochloride

C16H24Cl3N3O2 — CID 70213779

IUPAC1-[2-(4-chlorophenoxy)ethylamino]-5-imidazol-1-ylpentan-1-ol;dihydrochloride
SMILESCl.Cl.OC(CCCCn1ccnc1)NCCOc1ccc(Cl)cc1
InChIInChI=1S/C16H22ClN3O2.2ClH/c17-14-4-6-15(7-5-14)22-12-9-19-16(21)3-1-2-10-20-11-8-18-13-20;;/h4-8,11,13,16,19,21H,1-3,9-10,12H2;2*1H
InChIKeyHBOKFUCMSUSVAF-UHFFFAOYSA-N
MW396.75 g/mol
LogP3.54
Rot. Bonds10

About 1-[2-(4-chlorophenoxy)ethylamino]-5-imidazol-1-ylpentan-1-ol;dihydrochloride

1-[2-(4-chlorophenoxy)ethylamino]-5-imidazol-1-ylpentan-1-ol;dihydrochloride (PubChem CID 70213779) has the molecular formula C16H24Cl3N3O2 and a molecular weight of 396.75 g/mol. Its IUPAC name is 1-[2-(4-chlorophenoxy)ethylamino]-5-imidazol-1-ylpentan-1-ol;dihydrochloride.

Molecular Properties

Compound Name1-[2-(4-chlorophenoxy)ethylamino]-5-imidazol-1-ylpentan-1-ol;dihydrochloride
PubChem CID70213779
Molecular FormulaC16H24Cl3N3O2
Molecular Weight396.75 g/mol
Exact Mass395.09
IUPAC Name1-[2-(4-chlorophenoxy)ethylamino]-5-imidazol-1-ylpentan-1-ol;dihydrochloride
SMILESCl.Cl.OC(CCCCn1ccnc1)NCCOc1ccc(Cl)cc1
InChIInChI=1S/C16H22ClN3O2.2ClH/c17-14-4-6-15(7-5-14)22-12-9-19-16(21)3-1-2-10-20-11-8-18-13-20;;/h4-8,11,13,16,19,21H,1-3,9-10,12H2;2*1H
InChIKeyHBOKFUCMSUSVAF-UHFFFAOYSA-N
XLogP3.54
TPSA59.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.75
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[4-(4-chlorophenoxy)butyl]imidazole
CID 2843495
bis(N-[2-(4-chlorophenoxy)ethyl]-5-imidazol-1-ylpentan-1-amine);hydrate;tetrahydrochloride
CID 173280314
1-[4-(6-imidazol-1-ylhexoxy)phenyl]ethanol
CID 18921919
1-[4-(3-imidazol-1-ylpropoxy)phenyl]ethanol
CID 54961343
N-[2-(4-chlorophenoxy)ethyl]-3-imidazol-1-yl-N-methylpropan-1-amine
CID 18349582
1-[[2-(4-chlorophenoxy)acetyl]amino]-3-(3-imidazol-1-ylpropyl)thiourea
CID 73351094
1-[4-(4-fluorophenoxy)butyl]imidazole
CID 31196577
N-[[4-[(4-chlorophenyl)methoxy]phenyl]methyl]-3-imidazol-1-ylpropan-1-amine
CID 17155316
1-[5-(4-fluorophenoxy)pentyl]imidazole
CID 2851826
1-[5-(4-chlorophenoxy)-2-(2,4-dichlorophenyl)pentyl]imidazole
CID 3006879
N-[2-(4-chlorophenoxy)-5-imidazol-1-ylpentyl]acetamide
CID 67651567
N-[(4-chlorophenyl)methyl]-4-imidazol-1-ylbutan-1-amine;dihydrochloride
CID 19429491

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenoxy)ethylamino]-5-imidazol-1-ylpentan-1-ol;dihydrochloride?
The IUPAC name of 1-[2-(4-chlorophenoxy)ethylamino]-5-imidazol-1-ylpentan-1-ol;dihydrochloride (CID 70213779) is 1-[2-(4-chlorophenoxy)ethylamino]-5-imidazol-1-ylpentan-1-ol;dihydrochloride.
What is the SMILES notation for 1-[2-(4-chlorophenoxy)ethylamino]-5-imidazol-1-ylpentan-1-ol;dihydrochloride?
The canonical SMILES for 1-[2-(4-chlorophenoxy)ethylamino]-5-imidazol-1-ylpentan-1-ol;dihydrochloride is Cl.Cl.OC(CCCCn1ccnc1)NCCOc1ccc(Cl)cc1.
What is the InChIKey of 1-[2-(4-chlorophenoxy)ethylamino]-5-imidazol-1-ylpentan-1-ol;dihydrochloride?
The InChIKey is HBOKFUCMSUSVAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3O2.2ClH/c17-14-4-6-15(7-5-14)22-12-9-19-16(21)3-1-2-10-20-11-8-18-13-20;;/h4-8,11,13,16,19,21H,1-3,9-10,12H2;2*1H.
What are the key properties of 1-[2-(4-chlorophenoxy)ethylamino]-5-imidazol-1-ylpentan-1-ol;dihydrochloride?
1-[2-(4-chlorophenoxy)ethylamino]-5-imidazol-1-ylpentan-1-ol;dihydrochloride has a molecular weight of 396.75 g/mol, XLogP of 3.54, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenoxy)ethylamino]-5-imidazol-1-ylpentan-1-ol;dihydrochloride is sourced from PubChem (CID 70213779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).