2-[(3-methoxyphenyl)methyl]-4-methylsulfonylbutan-1-amine

C13H21NO3S — CID 62529808

IUPAC2-[(3-methoxyphenyl)methyl]-4-methylsulfonylbutan-1-amine
SMILESCOc1cccc(CC(CN)CCS(C)(=O)=O)c1
InChIInChI=1S/C13H21NO3S/c1-17-13-5-3-4-11(9-13)8-12(10-14)6-7-18(2,15)16/h3-5,9,12H,6-8,10,14H2,1-2H3
InChIKeyZRVIQELQMFEZPX-UHFFFAOYSA-N
MW271.38 g/mol
LogP1.25
Rot. Bonds7

About 2-[(3-methoxyphenyl)methyl]-4-methylsulfonylbutan-1-amine

2-[(3-methoxyphenyl)methyl]-4-methylsulfonylbutan-1-amine (PubChem CID 62529808) has the molecular formula C13H21NO3S and a molecular weight of 271.38 g/mol. Its IUPAC name is 2-[(3-methoxyphenyl)methyl]-4-methylsulfonylbutan-1-amine.

Molecular Properties

Compound Name2-[(3-methoxyphenyl)methyl]-4-methylsulfonylbutan-1-amine
PubChem CID62529808
Molecular FormulaC13H21NO3S
Molecular Weight271.38 g/mol
Exact Mass271.12
IUPAC Name2-[(3-methoxyphenyl)methyl]-4-methylsulfonylbutan-1-amine
SMILESCOc1cccc(CC(CN)CCS(C)(=O)=O)c1
InChIInChI=1S/C13H21NO3S/c1-17-13-5-3-4-11(9-13)8-12(10-14)6-7-18(2,15)16/h3-5,9,12H,6-8,10,14H2,1-2H3
InChIKeyZRVIQELQMFEZPX-UHFFFAOYSA-N
XLogP1.25
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.38
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(chloromethyl)-4-methylsulfonylbutyl]-3-methoxybenzene
CID 66048810
N-[2-[(3-methoxyphenyl)methyl]-4-methylsulfonylbutyl]cyclopropanamine
CID 62516818
1-[2-(chloromethyl)-5-methylsulfonylpentyl]-3-methoxybenzene
CID 66048149
4-ethoxy-2-[(3-methoxyphenyl)methyl]butan-1-amine
CID 62529202
2-[(3-methoxyphenyl)methyl]-3-(4-methylphenyl)propan-1-amine
CID 62503999
1-[2-(bromomethyl)-4-tert-butylsulfonylbutyl]-3-methoxybenzene
CID 106734632
1-(3-methoxyphenyl)-3-methylsulfonylbutan-2-amine
CID 113422144
2-[(3-methoxyphenyl)methyl]-3-(2-methylphenyl)propan-1-amine
CID 62529007
2-[(3-methoxyphenyl)methyl]-5-(2,2,2-trifluoroethoxy)pentan-1-amine
CID 62530806
2-[(3-chlorophenyl)methyl]-4-ethylsulfonylbutan-1-amine
CID 62531212
4-(3-methoxyphenyl)-3-methylbutan-1-amine
CID 79002230
2-[(4-bromothiophen-2-yl)methyl]-3-(3-methoxyphenyl)propan-1-amine
CID 55083986

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methoxyphenyl)methyl]-4-methylsulfonylbutan-1-amine?
The IUPAC name of 2-[(3-methoxyphenyl)methyl]-4-methylsulfonylbutan-1-amine (CID 62529808) is 2-[(3-methoxyphenyl)methyl]-4-methylsulfonylbutan-1-amine.
What is the SMILES notation for 2-[(3-methoxyphenyl)methyl]-4-methylsulfonylbutan-1-amine?
The canonical SMILES for 2-[(3-methoxyphenyl)methyl]-4-methylsulfonylbutan-1-amine is COc1cccc(CC(CN)CCS(C)(=O)=O)c1.
What is the InChIKey of 2-[(3-methoxyphenyl)methyl]-4-methylsulfonylbutan-1-amine?
The InChIKey is ZRVIQELQMFEZPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3S/c1-17-13-5-3-4-11(9-13)8-12(10-14)6-7-18(2,15)16/h3-5,9,12H,6-8,10,14H2,1-2H3.
What are the key properties of 2-[(3-methoxyphenyl)methyl]-4-methylsulfonylbutan-1-amine?
2-[(3-methoxyphenyl)methyl]-4-methylsulfonylbutan-1-amine has a molecular weight of 271.38 g/mol, XLogP of 1.25, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methoxyphenyl)methyl]-4-methylsulfonylbutan-1-amine is sourced from PubChem (CID 62529808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).