(1R)-1-(1-prop-2-enylbenzimidazol-2-yl)ethanol

C48H56N8O4 — CID 139084947

IUPAC(1R)-1-(1-prop-2-enylbenzimidazol-2-yl)ethanol
SMILESC=CCn1c([C@@H](C)O)nc2ccccc21.C=CCn1c([C@@H](C)O)nc2ccccc21.C=CCn1c([C@@H](C)O)nc2ccccc21.C=CCn1c([C@@H](C)O)nc2ccccc21
InChIInChI=1S/4C12H14N2O/c4*1-3-8-14-11-7-5-4-6-10(11)13-12(14)9(2)15/h4*3-7,9,15H,1,8H2,2H3/t4*9-/m1111/s1
InChIKeyOGTRFFZYXJHPAQ-FVYPQGEMSA-N
MW809.03 g/mol
LogP9.10
Rot. Bonds12

About (1R)-1-(1-prop-2-enylbenzimidazol-2-yl)ethanol

(1R)-1-(1-prop-2-enylbenzimidazol-2-yl)ethanol (PubChem CID 139084947) has the molecular formula C48H56N8O4 and a molecular weight of 809.03 g/mol. Its IUPAC name is (1R)-1-(1-prop-2-enylbenzimidazol-2-yl)ethanol.

Molecular Properties

Compound Name(1R)-1-(1-prop-2-enylbenzimidazol-2-yl)ethanol
PubChem CID139084947
Molecular FormulaC48H56N8O4
Molecular Weight809.03 g/mol
Exact Mass808.44
IUPAC Name(1R)-1-(1-prop-2-enylbenzimidazol-2-yl)ethanol
SMILESC=CCn1c([C@@H](C)O)nc2ccccc21.C=CCn1c([C@@H](C)O)nc2ccccc21.C=CCn1c([C@@H](C)O)nc2ccccc21.C=CCn1c([C@@H](C)O)nc2ccccc21
InChIInChI=1S/4C12H14N2O/c4*1-3-8-14-11-7-5-4-6-10(11)13-12(14)9(2)15/h4*3-7,9,15H,1,8H2,2H3/t4*9-/m1111/s1
InChIKeyOGTRFFZYXJHPAQ-FVYPQGEMSA-N
XLogP9.10
TPSA152.20 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500809.03
LogP ≤ 59.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(Benzotriazol-1-ylmethyl)benzimidazol-1-yl]butan-2-ol
CID 5272014
1-[[1-(3-Hydroxybutyl)benzimidazol-2-yl]methyl]-3-prop-1-en-2-ylbenzimidazol-2-one
CID 23551337
1-Ethyl-3-[[1-(2-hydroxyethyl)benzimidazol-2-yl]methyl]benzimidazol-2-one
CID 23551352
4-(2-(2-ethyl-1H-benzo[d]imidazol-1-yl)-9-methyl-8-(((1S,4S)-5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl)-9H-purin-6-yl)morpholine
CID 67492561
2-[2-(Benzotriazol-1-ylmethyl)benzimidazol-1-yl]ethanol
CID 5272011
1-(1-hexyl-1H-benzo[d]imidazol-2-yl)ethanol
CID 659083
N,N,N',N'-tetrakis(1H-benzimidazol-2-ylmethyl)ethane-1,2-diamine
CID 335358
1-(1-propylbenzimidazol-2-yl)-N,N-bis[(1-propylbenzimidazol-2-yl)methyl]methanamine
CID 402477
1,2-bis(1-methyl-1H-benzimidazol-2-yl)ethanol
CID 314323
1-(1-cyclohexyl-1H-benzimidazol-2-yl)ethanol
CID 2998818
1-(2-methyl-1H-benzimidazol-1-yl)-3-[2-(trifluoromethyl)-1H-benzimidazol-1-yl]propan-2-ol
CID 3243912
1-(1-butyl-1H-benzimidazol-2-yl)ethanol
CID 2874844

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(1-prop-2-enylbenzimidazol-2-yl)ethanol?
The IUPAC name of (1R)-1-(1-prop-2-enylbenzimidazol-2-yl)ethanol (CID 139084947) is (1R)-1-(1-prop-2-enylbenzimidazol-2-yl)ethanol.
What is the SMILES notation for (1R)-1-(1-prop-2-enylbenzimidazol-2-yl)ethanol?
The canonical SMILES for (1R)-1-(1-prop-2-enylbenzimidazol-2-yl)ethanol is C=CCn1c([C@@H](C)O)nc2ccccc21.C=CCn1c([C@@H](C)O)nc2ccccc21.C=CCn1c([C@@H](C)O)nc2ccccc21.C=CCn1c([C@@H](C)O)nc2ccccc21.
What is the InChIKey of (1R)-1-(1-prop-2-enylbenzimidazol-2-yl)ethanol?
The InChIKey is OGTRFFZYXJHPAQ-FVYPQGEMSA-N. The full InChI is InChI=1S/4C12H14N2O/c4*1-3-8-14-11-7-5-4-6-10(11)13-12(14)9(2)15/h4*3-7,9,15H,1,8H2,2H3/t4*9-/m1111/s1.
What are the key properties of (1R)-1-(1-prop-2-enylbenzimidazol-2-yl)ethanol?
(1R)-1-(1-prop-2-enylbenzimidazol-2-yl)ethanol has a molecular weight of 809.03 g/mol, XLogP of 9.10, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(1-prop-2-enylbenzimidazol-2-yl)ethanol is sourced from PubChem (CID 139084947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).