trans-(1R,2R)-1-[(6-chloro-3-pyridinyl)oxymethyl]-N,2-dimethylcyclopropan-1-amine;hydrochloride

C11H16Cl2N2O — CID 87780937

IUPACtrans-(1R,2R)-1-[(6-chloro-3-pyridinyl)oxymethyl]-N,2-dimethylcyclopropan-1-amine;hydrochloride
SMILESCN[C@]1(COc2ccc(Cl)nc2)C[C@H]1C.Cl
InChIInChI=1S/C11H15ClN2O.ClH/c1-8-5-11(8,13-2)7-15-9-3-4-10(12)14-6-9;/h3-4,6,8,13H,5,7H2,1-2H3;1H/t8-,11+;/m1./s1
InChIKeyNBMNHCVVYZRVCY-NINOIYOQSA-N
MW263.17 g/mol
LogP2.53
Rot. Bonds4

About trans-(1R,2R)-1-[(6-chloro-3-pyridinyl)oxymethyl]-N,2-dimethylcyclopropan-1-amine;hydrochloride

trans-(1R,2R)-1-[(6-chloro-3-pyridinyl)oxymethyl]-N,2-dimethylcyclopropan-1-amine;hydrochloride (PubChem CID 87780937) has the molecular formula C11H16Cl2N2O and a molecular weight of 263.17 g/mol. Its IUPAC name is trans-(1R,2R)-1-[(6-chloro-3-pyridinyl)oxymethyl]-N,2-dimethylcyclopropan-1-amine;hydrochloride.

Molecular Properties

Compound Nametrans-(1R,2R)-1-[(6-chloro-3-pyridinyl)oxymethyl]-N,2-dimethylcyclopropan-1-amine;hydrochloride
PubChem CID87780937
Molecular FormulaC11H16Cl2N2O
Molecular Weight263.17 g/mol
Exact Mass262.06
IUPAC Nametrans-(1R,2R)-1-[(6-chloro-3-pyridinyl)oxymethyl]-N,2-dimethylcyclopropan-1-amine;hydrochloride
SMILESCN[C@]1(COc2ccc(Cl)nc2)C[C@H]1C.Cl
InChIInChI=1S/C11H15ClN2O.ClH/c1-8-5-11(8,13-2)7-15-9-3-4-10(12)14-6-9;/h3-4,6,8,13H,5,7H2,1-2H3;1H/t8-,11+;/m1./s1
InChIKeyNBMNHCVVYZRVCY-NINOIYOQSA-N
XLogP2.53
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.17
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-1-[(6-chloro-3-pyridinyl)oxymethyl]-N,2-dimethylcyclopropan-1-amine;hydrochloride?
The IUPAC name of trans-(1R,2R)-1-[(6-chloro-3-pyridinyl)oxymethyl]-N,2-dimethylcyclopropan-1-amine;hydrochloride (CID 87780937) is trans-(1R,2R)-1-[(6-chloro-3-pyridinyl)oxymethyl]-N,2-dimethylcyclopropan-1-amine;hydrochloride.
What is the SMILES notation for trans-(1R,2R)-1-[(6-chloro-3-pyridinyl)oxymethyl]-N,2-dimethylcyclopropan-1-amine;hydrochloride?
The canonical SMILES for trans-(1R,2R)-1-[(6-chloro-3-pyridinyl)oxymethyl]-N,2-dimethylcyclopropan-1-amine;hydrochloride is CN[C@]1(COc2ccc(Cl)nc2)C[C@H]1C.Cl.
What is the InChIKey of trans-(1R,2R)-1-[(6-chloro-3-pyridinyl)oxymethyl]-N,2-dimethylcyclopropan-1-amine;hydrochloride?
The InChIKey is NBMNHCVVYZRVCY-NINOIYOQSA-N. The full InChI is InChI=1S/C11H15ClN2O.ClH/c1-8-5-11(8,13-2)7-15-9-3-4-10(12)14-6-9;/h3-4,6,8,13H,5,7H2,1-2H3;1H/t8-,11+;/m1./s1.
What are the key properties of trans-(1R,2R)-1-[(6-chloro-3-pyridinyl)oxymethyl]-N,2-dimethylcyclopropan-1-amine;hydrochloride?
trans-(1R,2R)-1-[(6-chloro-3-pyridinyl)oxymethyl]-N,2-dimethylcyclopropan-1-amine;hydrochloride has a molecular weight of 263.17 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-1-[(6-chloro-3-pyridinyl)oxymethyl]-N,2-dimethylcyclopropan-1-amine;hydrochloride is sourced from PubChem (CID 87780937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).