[(1S,2S)-2-[5-chloro-2-(2-methylprop-2-enoxy)phenyl]cyclopropyl]methanamine;hydrochloride

C14H19Cl2NO — CID 118733801

IUPAC[(1S,2S)-2-[5-chloro-2-(2-methylprop-2-enoxy)phenyl]cyclopropyl]methanamine;hydrochloride
SMILESC=C(C)COc1ccc(Cl)cc1[C@H]1C[C@@H]1CN.Cl
InChIInChI=1S/C14H18ClNO.ClH/c1-9(2)8-17-14-4-3-11(15)6-13(14)12-5-10(12)7-16;/h3-4,6,10,12H,1,5,7-8,16H2,2H3;1H/t10-,12+;/m1./s1
InChIKeyWDRQFVHWRDQRMK-IYJPBCIQSA-N
MW288.22 g/mol
LogP3.78
Rot. Bonds5

About [(1S,2S)-2-[5-chloro-2-(2-methylprop-2-enoxy)phenyl]cyclopropyl]methanamine;hydrochloride

[(1S,2S)-2-[5-chloro-2-(2-methylprop-2-enoxy)phenyl]cyclopropyl]methanamine;hydrochloride (PubChem CID 118733801) has the molecular formula C14H19Cl2NO and a molecular weight of 288.22 g/mol. Its IUPAC name is [(1S,2S)-2-[5-chloro-2-(2-methylprop-2-enoxy)phenyl]cyclopropyl]methanamine;hydrochloride.

Molecular Properties

Compound Name[(1S,2S)-2-[5-chloro-2-(2-methylprop-2-enoxy)phenyl]cyclopropyl]methanamine;hydrochloride
PubChem CID118733801
Molecular FormulaC14H19Cl2NO
Molecular Weight288.22 g/mol
Exact Mass287.08
IUPAC Name[(1S,2S)-2-[5-chloro-2-(2-methylprop-2-enoxy)phenyl]cyclopropyl]methanamine;hydrochloride
SMILESC=C(C)COc1ccc(Cl)cc1[C@H]1C[C@@H]1CN.Cl
InChIInChI=1S/C14H18ClNO.ClH/c1-9(2)8-17-14-4-3-11(15)6-13(14)12-5-10(12)7-16;/h3-4,6,10,12H,1,5,7-8,16H2,2H3;1H/t10-,12+;/m1./s1
InChIKeyWDRQFVHWRDQRMK-IYJPBCIQSA-N
XLogP3.78
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.22
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-2-[5-chloro-2-(2-methylprop-2-enoxy)phenyl]cyclopropyl]methanamine;hydrochloride?
The IUPAC name of [(1S,2S)-2-[5-chloro-2-(2-methylprop-2-enoxy)phenyl]cyclopropyl]methanamine;hydrochloride (CID 118733801) is [(1S,2S)-2-[5-chloro-2-(2-methylprop-2-enoxy)phenyl]cyclopropyl]methanamine;hydrochloride.
What is the SMILES notation for [(1S,2S)-2-[5-chloro-2-(2-methylprop-2-enoxy)phenyl]cyclopropyl]methanamine;hydrochloride?
The canonical SMILES for [(1S,2S)-2-[5-chloro-2-(2-methylprop-2-enoxy)phenyl]cyclopropyl]methanamine;hydrochloride is C=C(C)COc1ccc(Cl)cc1[C@H]1C[C@@H]1CN.Cl.
What is the InChIKey of [(1S,2S)-2-[5-chloro-2-(2-methylprop-2-enoxy)phenyl]cyclopropyl]methanamine;hydrochloride?
The InChIKey is WDRQFVHWRDQRMK-IYJPBCIQSA-N. The full InChI is InChI=1S/C14H18ClNO.ClH/c1-9(2)8-17-14-4-3-11(15)6-13(14)12-5-10(12)7-16;/h3-4,6,10,12H,1,5,7-8,16H2,2H3;1H/t10-,12+;/m1./s1.
What are the key properties of [(1S,2S)-2-[5-chloro-2-(2-methylprop-2-enoxy)phenyl]cyclopropyl]methanamine;hydrochloride?
[(1S,2S)-2-[5-chloro-2-(2-methylprop-2-enoxy)phenyl]cyclopropyl]methanamine;hydrochloride has a molecular weight of 288.22 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-2-[5-chloro-2-(2-methylprop-2-enoxy)phenyl]cyclopropyl]methanamine;hydrochloride is sourced from PubChem (CID 118733801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).