(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethanamine;dihydrochloride

C9H12Cl3N3 — CID 66734805

IUPAC(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethanamine;dihydrochloride
SMILESC[C@H](N)c1nc2ccc(Cl)cc2[nH]1.Cl.Cl
InChIInChI=1S/C9H10ClN3.2ClH/c1-5(11)9-12-7-3-2-6(10)4-8(7)13-9;;/h2-5H,11H2,1H3,(H,12,13);2*1H/t5-;;/m0../s1
InChIKeyMYNGIADJNNIMAS-XRIGFGBMSA-N
MW268.57 g/mol
LogP3.08
Rot. Bonds1

About (1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethanamine;dihydrochloride

(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethanamine;dihydrochloride (PubChem CID 66734805) has the molecular formula C9H12Cl3N3 and a molecular weight of 268.57 g/mol. Its IUPAC name is (1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethanamine;dihydrochloride.

Molecular Properties

Compound Name(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethanamine;dihydrochloride
PubChem CID66734805
Molecular FormulaC9H12Cl3N3
Molecular Weight268.57 g/mol
Exact Mass267.01
IUPAC Name(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethanamine;dihydrochloride
SMILESC[C@H](N)c1nc2ccc(Cl)cc2[nH]1.Cl.Cl
InChIInChI=1S/C9H10ClN3.2ClH/c1-5(11)9-12-7-3-2-6(10)4-8(7)13-9;;/h2-5H,11H2,1H3,(H,12,13);2*1H/t5-;;/m0../s1
InChIKeyMYNGIADJNNIMAS-XRIGFGBMSA-N
XLogP3.08
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.57
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethanamine;dihydrochloride?
The IUPAC name of (1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethanamine;dihydrochloride (CID 66734805) is (1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethanamine;dihydrochloride.
What is the SMILES notation for (1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethanamine;dihydrochloride?
The canonical SMILES for (1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethanamine;dihydrochloride is C[C@H](N)c1nc2ccc(Cl)cc2[nH]1.Cl.Cl.
What is the InChIKey of (1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethanamine;dihydrochloride?
The InChIKey is MYNGIADJNNIMAS-XRIGFGBMSA-N. The full InChI is InChI=1S/C9H10ClN3.2ClH/c1-5(11)9-12-7-3-2-6(10)4-8(7)13-9;;/h2-5H,11H2,1H3,(H,12,13);2*1H/t5-;;/m0../s1.
What are the key properties of (1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethanamine;dihydrochloride?
(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethanamine;dihydrochloride has a molecular weight of 268.57 g/mol, XLogP of 3.08, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethanamine;dihydrochloride is sourced from PubChem (CID 66734805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).