N-methyl-1-[3-(3-methylsulfonylphenyl)phenyl]cyclopropan-1-amine;hydrochloride

C17H20ClNO2S — CID 172875850

IUPACN-methyl-1-[3-(3-methylsulfonylphenyl)phenyl]cyclopropan-1-amine;hydrochloride
SMILESCNC1(c2cccc(-c3cccc(S(C)(=O)=O)c3)c2)CC1.Cl
InChIInChI=1S/C17H19NO2S.ClH/c1-18-17(9-10-17)15-7-3-5-13(11-15)14-6-4-8-16(12-14)21(2,19)20;/h3-8,11-12,18H,9-10H2,1-2H3;1H
InChIKeyUHIBIVULKIENTL-UHFFFAOYSA-N
MW337.87 g/mol
LogP3.39
Rot. Bonds4

About N-methyl-1-[3-(3-methylsulfonylphenyl)phenyl]cyclopropan-1-amine;hydrochloride

N-methyl-1-[3-(3-methylsulfonylphenyl)phenyl]cyclopropan-1-amine;hydrochloride (PubChem CID 172875850) has the molecular formula C17H20ClNO2S and a molecular weight of 337.87 g/mol. Its IUPAC name is N-methyl-1-[3-(3-methylsulfonylphenyl)phenyl]cyclopropan-1-amine;hydrochloride.

Molecular Properties

Compound NameN-methyl-1-[3-(3-methylsulfonylphenyl)phenyl]cyclopropan-1-amine;hydrochloride
PubChem CID172875850
Molecular FormulaC17H20ClNO2S
Molecular Weight337.87 g/mol
Exact Mass337.09
IUPAC NameN-methyl-1-[3-(3-methylsulfonylphenyl)phenyl]cyclopropan-1-amine;hydrochloride
SMILESCNC1(c2cccc(-c3cccc(S(C)(=O)=O)c3)c2)CC1.Cl
InChIInChI=1S/C17H19NO2S.ClH/c1-18-17(9-10-17)15-7-3-5-13(11-15)14-6-4-8-16(12-14)21(2,19)20;/h3-8,11-12,18H,9-10H2,1-2H3;1H
InChIKeyUHIBIVULKIENTL-UHFFFAOYSA-N
XLogP3.39
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.87
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[3-(3-methylsulfonylphenyl)phenyl]cyclopropan-1-amine;hydrochloride?
The IUPAC name of N-methyl-1-[3-(3-methylsulfonylphenyl)phenyl]cyclopropan-1-amine;hydrochloride (CID 172875850) is N-methyl-1-[3-(3-methylsulfonylphenyl)phenyl]cyclopropan-1-amine;hydrochloride.
What is the SMILES notation for N-methyl-1-[3-(3-methylsulfonylphenyl)phenyl]cyclopropan-1-amine;hydrochloride?
The canonical SMILES for N-methyl-1-[3-(3-methylsulfonylphenyl)phenyl]cyclopropan-1-amine;hydrochloride is CNC1(c2cccc(-c3cccc(S(C)(=O)=O)c3)c2)CC1.Cl.
What is the InChIKey of N-methyl-1-[3-(3-methylsulfonylphenyl)phenyl]cyclopropan-1-amine;hydrochloride?
The InChIKey is UHIBIVULKIENTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2S.ClH/c1-18-17(9-10-17)15-7-3-5-13(11-15)14-6-4-8-16(12-14)21(2,19)20;/h3-8,11-12,18H,9-10H2,1-2H3;1H.
What are the key properties of N-methyl-1-[3-(3-methylsulfonylphenyl)phenyl]cyclopropan-1-amine;hydrochloride?
N-methyl-1-[3-(3-methylsulfonylphenyl)phenyl]cyclopropan-1-amine;hydrochloride has a molecular weight of 337.87 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[3-(3-methylsulfonylphenyl)phenyl]cyclopropan-1-amine;hydrochloride is sourced from PubChem (CID 172875850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).