N-[2-[(3-methoxyphenyl)methyl]-4-methylsulfonylbutyl]cyclopropanamine

C16H25NO3S — CID 62516818

IUPACN-[2-[(3-methoxyphenyl)methyl]-4-methylsulfonylbutyl]cyclopropanamine
SMILESCOc1cccc(CC(CCS(C)(=O)=O)CNC2CC2)c1
InChIInChI=1S/C16H25NO3S/c1-20-16-5-3-4-13(11-16)10-14(8-9-21(2,18)19)12-17-15-6-7-15/h3-5,11,14-15,17H,6-10,12H2,1-2H3
InChIKeyVGAUCBIXXWOCAJ-UHFFFAOYSA-N
MW311.45 g/mol
LogP2.04
Rot. Bonds9

About N-[2-[(3-methoxyphenyl)methyl]-4-methylsulfonylbutyl]cyclopropanamine

N-[2-[(3-methoxyphenyl)methyl]-4-methylsulfonylbutyl]cyclopropanamine (PubChem CID 62516818) has the molecular formula C16H25NO3S and a molecular weight of 311.45 g/mol. Its IUPAC name is N-[2-[(3-methoxyphenyl)methyl]-4-methylsulfonylbutyl]cyclopropanamine.

Molecular Properties

Compound NameN-[2-[(3-methoxyphenyl)methyl]-4-methylsulfonylbutyl]cyclopropanamine
PubChem CID62516818
Molecular FormulaC16H25NO3S
Molecular Weight311.45 g/mol
Exact Mass311.16
IUPAC NameN-[2-[(3-methoxyphenyl)methyl]-4-methylsulfonylbutyl]cyclopropanamine
SMILESCOc1cccc(CC(CCS(C)(=O)=O)CNC2CC2)c1
InChIInChI=1S/C16H25NO3S/c1-20-16-5-3-4-13(11-16)10-14(8-9-21(2,18)19)12-17-15-6-7-15/h3-5,11,14-15,17H,6-10,12H2,1-2H3
InChIKeyVGAUCBIXXWOCAJ-UHFFFAOYSA-N
XLogP2.04
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-methoxyphenyl)methyl]-4-methylsulfonylbutan-1-amine
CID 62529808
1-[2-(chloromethyl)-4-methylsulfonylbutyl]-3-methoxybenzene
CID 66048810
1-[2-(chloromethyl)-5-methylsulfonylpentyl]-3-methoxybenzene
CID 66048149
N-[2-(methoxymethyl)-3-(3-methylphenyl)propyl]cyclopropanamine
CID 113361834
N-[2-[(3-fluorophenyl)methyl]pentyl]cyclopropanamine
CID 62528134
1-(cyclopropylamino)-3-[(3-methoxyphenyl)methoxy]propan-2-ol
CID 43090645
1-[2-(bromomethyl)-4-tert-butylsulfonylbutyl]-3-methoxybenzene
CID 106734632
N-[(3-methoxyphenyl)methyl]-4-propan-2-ylcyclohexan-1-amine
CID 62707677
2-[(3-methoxyphenyl)methyl]-5-methyl-N-(2-methylpropyl)hexan-1-amine
CID 63521216
N'-cyclopropyl-N-[(3-methoxyphenyl)methyl]propane-1,3-diamine
CID 113410343
N-[2-benzyl-3-(3-methylphenyl)propyl]cyclopropanamine
CID 62531282
1-(2-chloro-3-methylsulfonylbutyl)-3-methoxybenzene
CID 104522131

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3-methoxyphenyl)methyl]-4-methylsulfonylbutyl]cyclopropanamine?
The IUPAC name of N-[2-[(3-methoxyphenyl)methyl]-4-methylsulfonylbutyl]cyclopropanamine (CID 62516818) is N-[2-[(3-methoxyphenyl)methyl]-4-methylsulfonylbutyl]cyclopropanamine.
What is the SMILES notation for N-[2-[(3-methoxyphenyl)methyl]-4-methylsulfonylbutyl]cyclopropanamine?
The canonical SMILES for N-[2-[(3-methoxyphenyl)methyl]-4-methylsulfonylbutyl]cyclopropanamine is COc1cccc(CC(CCS(C)(=O)=O)CNC2CC2)c1.
What is the InChIKey of N-[2-[(3-methoxyphenyl)methyl]-4-methylsulfonylbutyl]cyclopropanamine?
The InChIKey is VGAUCBIXXWOCAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3S/c1-20-16-5-3-4-13(11-16)10-14(8-9-21(2,18)19)12-17-15-6-7-15/h3-5,11,14-15,17H,6-10,12H2,1-2H3.
What are the key properties of N-[2-[(3-methoxyphenyl)methyl]-4-methylsulfonylbutyl]cyclopropanamine?
N-[2-[(3-methoxyphenyl)methyl]-4-methylsulfonylbutyl]cyclopropanamine has a molecular weight of 311.45 g/mol, XLogP of 2.04, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3-methoxyphenyl)methyl]-4-methylsulfonylbutyl]cyclopropanamine is sourced from PubChem (CID 62516818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).