1-(4-bromophenyl)-2-(2-imino-3-prop-2-enylbenzimidazol-1-yl)ethanol;hydrochloride

C18H19BrClN3O — CID 2868289

IUPAC1-(4-bromophenyl)-2-(2-imino-3-prop-2-enylbenzimidazol-1-yl)ethanol;hydrochloride
SMILESCl.[H]/N=c1\n(CC=C)c2ccccc2n1CC(O)c1ccc(Br)cc1
InChIInChI=1S/C18H18BrN3O.ClH/c1-2-11-21-15-5-3-4-6-16(15)22(18(21)20)12-17(23)13-7-9-14(19)10-8-13;/h2-10,17,20,23H,1,11-12H2;1H/b20-18+;
InChIKeyBFLMTBRSFZRORH-KPJFUTMLSA-N
MW408.73 g/mol
LogP4.03
Rot. Bonds5

About 1-(4-bromophenyl)-2-(2-imino-3-prop-2-enylbenzimidazol-1-yl)ethanol;hydrochloride

1-(4-bromophenyl)-2-(2-imino-3-prop-2-enylbenzimidazol-1-yl)ethanol;hydrochloride (PubChem CID 2868289) has the molecular formula C18H19BrClN3O and a molecular weight of 408.73 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-(2-imino-3-prop-2-enylbenzimidazol-1-yl)ethanol;hydrochloride.

Molecular Properties

Compound Name1-(4-bromophenyl)-2-(2-imino-3-prop-2-enylbenzimidazol-1-yl)ethanol;hydrochloride
PubChem CID2868289
Molecular FormulaC18H19BrClN3O
Molecular Weight408.73 g/mol
Exact Mass407.04
IUPAC Name1-(4-bromophenyl)-2-(2-imino-3-prop-2-enylbenzimidazol-1-yl)ethanol;hydrochloride
SMILESCl.[H]/N=c1\n(CC=C)c2ccccc2n1CC(O)c1ccc(Br)cc1
InChIInChI=1S/C18H18BrN3O.ClH/c1-2-11-21-15-5-3-4-6-16(15)22(18(21)20)12-17(23)13-7-9-14(19)10-8-13;/h2-10,17,20,23H,1,11-12H2;1H/b20-18+;
InChIKeyBFLMTBRSFZRORH-KPJFUTMLSA-N
XLogP4.03
TPSA53.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.73
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-2-(2-imino-3-prop-2-enylbenzimidazol-1-yl)ethanol;hydrochloride?
The IUPAC name of 1-(4-bromophenyl)-2-(2-imino-3-prop-2-enylbenzimidazol-1-yl)ethanol;hydrochloride (CID 2868289) is 1-(4-bromophenyl)-2-(2-imino-3-prop-2-enylbenzimidazol-1-yl)ethanol;hydrochloride.
What is the SMILES notation for 1-(4-bromophenyl)-2-(2-imino-3-prop-2-enylbenzimidazol-1-yl)ethanol;hydrochloride?
The canonical SMILES for 1-(4-bromophenyl)-2-(2-imino-3-prop-2-enylbenzimidazol-1-yl)ethanol;hydrochloride is Cl.[H]/N=c1\n(CC=C)c2ccccc2n1CC(O)c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-2-(2-imino-3-prop-2-enylbenzimidazol-1-yl)ethanol;hydrochloride?
The InChIKey is BFLMTBRSFZRORH-KPJFUTMLSA-N. The full InChI is InChI=1S/C18H18BrN3O.ClH/c1-2-11-21-15-5-3-4-6-16(15)22(18(21)20)12-17(23)13-7-9-14(19)10-8-13;/h2-10,17,20,23H,1,11-12H2;1H/b20-18+;.
What are the key properties of 1-(4-bromophenyl)-2-(2-imino-3-prop-2-enylbenzimidazol-1-yl)ethanol;hydrochloride?
1-(4-bromophenyl)-2-(2-imino-3-prop-2-enylbenzimidazol-1-yl)ethanol;hydrochloride has a molecular weight of 408.73 g/mol, XLogP of 4.03, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-2-(2-imino-3-prop-2-enylbenzimidazol-1-yl)ethanol;hydrochloride is sourced from PubChem (CID 2868289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).