(1R,2R)-1-amino-1-(6-chloro-1H-benzimidazol-2-yl)propan-2-ol;(1R,2R)-1-(6-chloro-1H-benzimidazol-2-yl)-1-(methylamino)propan-2-ol

C21H26Cl2N6O2 — CID 157385067

IUPAC(1R,2R)-1-amino-1-(6-chloro-1H-benzimidazol-2-yl)propan-2-ol;(1R,2R)-1-(6-chloro-1H-benzimidazol-2-yl)-1-(methylamino)propan-2-ol
SMILESCN[C@H](c1nc2ccc(Cl)cc2[nH]1)[C@@H](C)O.C[C@@H](O)[C@H](N)c1nc2ccc(Cl)cc2[nH]1
InChIInChI=1S/C11H14ClN3O.C10H12ClN3O/c1-6(16)10(13-2)11-14-8-4-3-7(12)5-9(8)15-11;1-5(15)9(12)10-13-7-3-2-6(11)4-8(7)14-10/h3-6,10,13,16H,1-2H3,(H,14,15);2-5,9,15H,12H2,1H3,(H,13,14)/t6-,10+;5-,9+/m11/s1
InChIKeyBLIJCJBBJYAVOG-XVRRWEIGSA-N
MW465.39 g/mol
LogP3.45
Rot. Bonds5

About (1R,2R)-1-amino-1-(6-chloro-1H-benzimidazol-2-yl)propan-2-ol;(1R,2R)-1-(6-chloro-1H-benzimidazol-2-yl)-1-(methylamino)propan-2-ol

(1R,2R)-1-amino-1-(6-chloro-1H-benzimidazol-2-yl)propan-2-ol;(1R,2R)-1-(6-chloro-1H-benzimidazol-2-yl)-1-(methylamino)propan-2-ol (PubChem CID 157385067) has the molecular formula C21H26Cl2N6O2 and a molecular weight of 465.39 g/mol. Its IUPAC name is (1R,2R)-1-amino-1-(6-chloro-1H-benzimidazol-2-yl)propan-2-ol;(1R,2R)-1-(6-chloro-1H-benzimidazol-2-yl)-1-(methylamino)propan-2-ol.

Molecular Properties

Compound Name(1R,2R)-1-amino-1-(6-chloro-1H-benzimidazol-2-yl)propan-2-ol;(1R,2R)-1-(6-chloro-1H-benzimidazol-2-yl)-1-(methylamino)propan-2-ol
PubChem CID157385067
Molecular FormulaC21H26Cl2N6O2
Molecular Weight465.39 g/mol
Exact Mass464.15
IUPAC Name(1R,2R)-1-amino-1-(6-chloro-1H-benzimidazol-2-yl)propan-2-ol;(1R,2R)-1-(6-chloro-1H-benzimidazol-2-yl)-1-(methylamino)propan-2-ol
SMILESCN[C@H](c1nc2ccc(Cl)cc2[nH]1)[C@@H](C)O.C[C@@H](O)[C@H](N)c1nc2ccc(Cl)cc2[nH]1
InChIInChI=1S/C11H14ClN3O.C10H12ClN3O/c1-6(16)10(13-2)11-14-8-4-3-7(12)5-9(8)15-11;1-5(15)9(12)10-13-7-3-2-6(11)4-8(7)14-10/h3-6,10,13,16H,1-2H3,(H,14,15);2-5,9,15H,12H2,1H3,(H,13,14)/t6-,10+;5-,9+/m11/s1
InChIKeyBLIJCJBBJYAVOG-XVRRWEIGSA-N
XLogP3.45
TPSA135.87 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.39
LogP ≤ 53.45
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze (1R,2R)-1-amino-1-(6-chloro-1H-benzimidazol-2-yl)propan-2-ol;(1R,2R)-1-(6-chloro-1H-benzimidazol-2-yl)-1-(methylamino)propan-2-ol with MolForge

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Related Compounds

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CID 82020457
4-[2-(1-amino-2-hydroxypropyl)-3H-benzimidazol-5-yl]benzonitrile
CID 78145014
4-[2-(1-amino-2-hydroxypropyl)-3H-benzimidazol-5-yl]benzene-1,2-dicarbonitrile
CID 123166486
2-(6-chloro-1H-benzimidazol-2-yl)butan-1-amine
CID 65221447
(1R,2S,3R)-1-(6-chloro-1H-benzimidazol-2-yl)butane-1,2,3,4-tetrol
CID 72947841
(1R,3R)-1-(6-chloro-1H-benzimidazol-2-yl)butane-1,2,3,4-tetrol
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(3S,4R)-5-(6-chloro-1H-benzimidazol-2-yl)-2,3,4,5-tetrahydroxypentanoic acid
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3-[1-(6-chloro-1H-benzimidazol-2-yl)ethyl-methylamino]-1,1,1-trifluoropropan-2-ol
CID 122154209
N-[1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-2-methyl-3-methylsulfanylpropanamide
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2-chloro-N-[1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-N-methylacetamide
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6-chloro-2-[(1R)-1-(4-propan-2-ylphenoxy)ethyl]-1H-benzimidazole
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Frequently Asked Questions

What is the IUPAC name of (1R,2R)-1-amino-1-(6-chloro-1H-benzimidazol-2-yl)propan-2-ol;(1R,2R)-1-(6-chloro-1H-benzimidazol-2-yl)-1-(methylamino)propan-2-ol?
The IUPAC name of (1R,2R)-1-amino-1-(6-chloro-1H-benzimidazol-2-yl)propan-2-ol;(1R,2R)-1-(6-chloro-1H-benzimidazol-2-yl)-1-(methylamino)propan-2-ol (CID 157385067) is (1R,2R)-1-amino-1-(6-chloro-1H-benzimidazol-2-yl)propan-2-ol;(1R,2R)-1-(6-chloro-1H-benzimidazol-2-yl)-1-(methylamino)propan-2-ol.
What is the SMILES notation for (1R,2R)-1-amino-1-(6-chloro-1H-benzimidazol-2-yl)propan-2-ol;(1R,2R)-1-(6-chloro-1H-benzimidazol-2-yl)-1-(methylamino)propan-2-ol?
The canonical SMILES for (1R,2R)-1-amino-1-(6-chloro-1H-benzimidazol-2-yl)propan-2-ol;(1R,2R)-1-(6-chloro-1H-benzimidazol-2-yl)-1-(methylamino)propan-2-ol is CN[C@H](c1nc2ccc(Cl)cc2[nH]1)[C@@H](C)O.C[C@@H](O)[C@H](N)c1nc2ccc(Cl)cc2[nH]1.
What is the InChIKey of (1R,2R)-1-amino-1-(6-chloro-1H-benzimidazol-2-yl)propan-2-ol;(1R,2R)-1-(6-chloro-1H-benzimidazol-2-yl)-1-(methylamino)propan-2-ol?
The InChIKey is BLIJCJBBJYAVOG-XVRRWEIGSA-N. The full InChI is InChI=1S/C11H14ClN3O.C10H12ClN3O/c1-6(16)10(13-2)11-14-8-4-3-7(12)5-9(8)15-11;1-5(15)9(12)10-13-7-3-2-6(11)4-8(7)14-10/h3-6,10,13,16H,1-2H3,(H,14,15);2-5,9,15H,12H2,1H3,(H,13,14)/t6-,10+;5-,9+/m11/s1.
What are the key properties of (1R,2R)-1-amino-1-(6-chloro-1H-benzimidazol-2-yl)propan-2-ol;(1R,2R)-1-(6-chloro-1H-benzimidazol-2-yl)-1-(methylamino)propan-2-ol?
(1R,2R)-1-amino-1-(6-chloro-1H-benzimidazol-2-yl)propan-2-ol;(1R,2R)-1-(6-chloro-1H-benzimidazol-2-yl)-1-(methylamino)propan-2-ol has a molecular weight of 465.39 g/mol, XLogP of 3.45, 5 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R)-1-amino-1-(6-chloro-1H-benzimidazol-2-yl)propan-2-ol;(1R,2R)-1-(6-chloro-1H-benzimidazol-2-yl)-1-(methylamino)propan-2-ol is sourced from PubChem (CID 157385067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).