cis-(1S,3R)-3-[3-(2-methoxyethyl)imidazol-4-yl]cyclohexan-1-amine;dihydrochloride

C12H23Cl2N3O — CID 121317531

IUPACcis-(1S,3R)-3-[3-(2-methoxyethyl)imidazol-4-yl]cyclohexan-1-amine;dihydrochloride
SMILESCOCCn1cncc1[C@@H]1CCC[C@H](N)C1.Cl.Cl
InChIInChI=1S/C12H21N3O.2ClH/c1-16-6-5-15-9-14-8-12(15)10-3-2-4-11(13)7-10;;/h8-11H,2-7,13H2,1H3;2*1H/t10-,11+;;/m1../s1
InChIKeyAJMUNARRRFSPMQ-OXPNAJOUSA-N
MW296.24 g/mol
LogP2.36
Rot. Bonds4

About cis-(1S,3R)-3-[3-(2-methoxyethyl)imidazol-4-yl]cyclohexan-1-amine;dihydrochloride

cis-(1S,3R)-3-[3-(2-methoxyethyl)imidazol-4-yl]cyclohexan-1-amine;dihydrochloride (PubChem CID 121317531) has the molecular formula C12H23Cl2N3O and a molecular weight of 296.24 g/mol. Its IUPAC name is cis-(1S,3R)-3-[3-(2-methoxyethyl)imidazol-4-yl]cyclohexan-1-amine;dihydrochloride.

Molecular Properties

Compound Namecis-(1S,3R)-3-[3-(2-methoxyethyl)imidazol-4-yl]cyclohexan-1-amine;dihydrochloride
PubChem CID121317531
Molecular FormulaC12H23Cl2N3O
Molecular Weight296.24 g/mol
Exact Mass295.12
IUPAC Namecis-(1S,3R)-3-[3-(2-methoxyethyl)imidazol-4-yl]cyclohexan-1-amine;dihydrochloride
SMILESCOCCn1cncc1[C@@H]1CCC[C@H](N)C1.Cl.Cl
InChIInChI=1S/C12H21N3O.2ClH/c1-16-6-5-15-9-14-8-12(15)10-3-2-4-11(13)7-10;;/h8-11H,2-7,13H2,1H3;2*1H/t10-,11+;;/m1../s1
InChIKeyAJMUNARRRFSPMQ-OXPNAJOUSA-N
XLogP2.36
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.24
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-[3-(2-methoxyethyl)imidazol-4-yl]cyclohexan-1-amine;dihydrochloride?
The IUPAC name of cis-(1S,3R)-3-[3-(2-methoxyethyl)imidazol-4-yl]cyclohexan-1-amine;dihydrochloride (CID 121317531) is cis-(1S,3R)-3-[3-(2-methoxyethyl)imidazol-4-yl]cyclohexan-1-amine;dihydrochloride.
What is the SMILES notation for cis-(1S,3R)-3-[3-(2-methoxyethyl)imidazol-4-yl]cyclohexan-1-amine;dihydrochloride?
The canonical SMILES for cis-(1S,3R)-3-[3-(2-methoxyethyl)imidazol-4-yl]cyclohexan-1-amine;dihydrochloride is COCCn1cncc1[C@@H]1CCC[C@H](N)C1.Cl.Cl.
What is the InChIKey of cis-(1S,3R)-3-[3-(2-methoxyethyl)imidazol-4-yl]cyclohexan-1-amine;dihydrochloride?
The InChIKey is AJMUNARRRFSPMQ-OXPNAJOUSA-N. The full InChI is InChI=1S/C12H21N3O.2ClH/c1-16-6-5-15-9-14-8-12(15)10-3-2-4-11(13)7-10;;/h8-11H,2-7,13H2,1H3;2*1H/t10-,11+;;/m1../s1.
What are the key properties of cis-(1S,3R)-3-[3-(2-methoxyethyl)imidazol-4-yl]cyclohexan-1-amine;dihydrochloride?
cis-(1S,3R)-3-[3-(2-methoxyethyl)imidazol-4-yl]cyclohexan-1-amine;dihydrochloride has a molecular weight of 296.24 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-3-[3-(2-methoxyethyl)imidazol-4-yl]cyclohexan-1-amine;dihydrochloride is sourced from PubChem (CID 121317531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).