4-[(2-methoxy-5-methylphenyl)methylsulfonyl]butan-2-amine

C13H21NO3S — CID 81194014

IUPAC4-[(2-methoxy-5-methylphenyl)methylsulfonyl]butan-2-amine
SMILESCOc1ccc(C)cc1CS(=O)(=O)CCC(C)N
InChIInChI=1S/C13H21NO3S/c1-10-4-5-13(17-3)12(8-10)9-18(15,16)7-6-11(2)14/h4-5,8,11H,6-7,9,14H2,1-3H3
InChIKeyUDEADDPUWVFPHK-UHFFFAOYSA-N
MW271.38 g/mol
LogP1.66
Rot. Bonds6

About 4-[(2-methoxy-5-methylphenyl)methylsulfonyl]butan-2-amine

4-[(2-methoxy-5-methylphenyl)methylsulfonyl]butan-2-amine (PubChem CID 81194014) has the molecular formula C13H21NO3S and a molecular weight of 271.38 g/mol. Its IUPAC name is 4-[(2-methoxy-5-methylphenyl)methylsulfonyl]butan-2-amine.

Molecular Properties

Compound Name4-[(2-methoxy-5-methylphenyl)methylsulfonyl]butan-2-amine
PubChem CID81194014
Molecular FormulaC13H21NO3S
Molecular Weight271.38 g/mol
Exact Mass271.12
IUPAC Name4-[(2-methoxy-5-methylphenyl)methylsulfonyl]butan-2-amine
SMILESCOc1ccc(C)cc1CS(=O)(=O)CCC(C)N
InChIInChI=1S/C13H21NO3S/c1-10-4-5-13(17-3)12(8-10)9-18(15,16)7-6-11(2)14/h4-5,8,11H,6-7,9,14H2,1-3H3
InChIKeyUDEADDPUWVFPHK-UHFFFAOYSA-N
XLogP1.66
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.38
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2-methoxy-5-methylphenyl)methylsulfonyl]butan-2-amine
CID 81194922
5-(2-methoxy-5-methylphenyl)pentan-2-amine
CID 64505046
4-(4-methoxy-3-methylphenyl)sulfonylbutan-2-amine
CID 117036279
2-[(2,4-difluorophenyl)methylsulfonylmethyl]-1-methoxy-4-methylbenzene
CID 84586702
N-(3-aminobutyl)-2-methoxy-5-methylbenzenesulfonamide
CID 55169894
ethyl 2-[[5-(1-aminoethyl)-2-methoxyphenyl]methylsulfonyl]acetate
CID 64674783
1-(2-methoxy-5-methylphenyl)-5-methylhexan-2-amine
CID 55041467
4-amino-1-(2-methoxy-5-methylphenyl)pentan-3-ol
CID 83933089
[4-methoxy-3-(propylsulfonylmethyl)phenyl]methanamine
CID 64646888
4-methoxy-3-(2-methylbutylsulfonylmethyl)aniline
CID 107751659
5-amino-N-[(2-methoxy-5-methylphenyl)methyl]-N,4-dimethylpentanamide
CID 82011236
1,1-diethoxy-3-(2-methoxy-5-methylphenyl)propan-2-amine
CID 79495090

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methoxy-5-methylphenyl)methylsulfonyl]butan-2-amine?
The IUPAC name of 4-[(2-methoxy-5-methylphenyl)methylsulfonyl]butan-2-amine (CID 81194014) is 4-[(2-methoxy-5-methylphenyl)methylsulfonyl]butan-2-amine.
What is the SMILES notation for 4-[(2-methoxy-5-methylphenyl)methylsulfonyl]butan-2-amine?
The canonical SMILES for 4-[(2-methoxy-5-methylphenyl)methylsulfonyl]butan-2-amine is COc1ccc(C)cc1CS(=O)(=O)CCC(C)N.
What is the InChIKey of 4-[(2-methoxy-5-methylphenyl)methylsulfonyl]butan-2-amine?
The InChIKey is UDEADDPUWVFPHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3S/c1-10-4-5-13(17-3)12(8-10)9-18(15,16)7-6-11(2)14/h4-5,8,11H,6-7,9,14H2,1-3H3.
What are the key properties of 4-[(2-methoxy-5-methylphenyl)methylsulfonyl]butan-2-amine?
4-[(2-methoxy-5-methylphenyl)methylsulfonyl]butan-2-amine has a molecular weight of 271.38 g/mol, XLogP of 1.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methoxy-5-methylphenyl)methylsulfonyl]butan-2-amine is sourced from PubChem (CID 81194014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).