1-[(2-methoxy-5-methylphenyl)methylsulfonyl]butan-2-amine

C13H21NO3S — CID 81194922

IUPAC1-[(2-methoxy-5-methylphenyl)methylsulfonyl]butan-2-amine
SMILESCCC(N)CS(=O)(=O)Cc1cc(C)ccc1OC
InChIInChI=1S/C13H21NO3S/c1-4-12(14)9-18(15,16)8-11-7-10(2)5-6-13(11)17-3/h5-7,12H,4,8-9,14H2,1-3H3
InChIKeyGCQUAVKYQUQNIC-UHFFFAOYSA-N
MW271.38 g/mol
LogP1.66
Rot. Bonds6

About 1-[(2-methoxy-5-methylphenyl)methylsulfonyl]butan-2-amine

1-[(2-methoxy-5-methylphenyl)methylsulfonyl]butan-2-amine (PubChem CID 81194922) has the molecular formula C13H21NO3S and a molecular weight of 271.38 g/mol. Its IUPAC name is 1-[(2-methoxy-5-methylphenyl)methylsulfonyl]butan-2-amine.

Molecular Properties

Compound Name1-[(2-methoxy-5-methylphenyl)methylsulfonyl]butan-2-amine
PubChem CID81194922
Molecular FormulaC13H21NO3S
Molecular Weight271.38 g/mol
Exact Mass271.12
IUPAC Name1-[(2-methoxy-5-methylphenyl)methylsulfonyl]butan-2-amine
SMILESCCC(N)CS(=O)(=O)Cc1cc(C)ccc1OC
InChIInChI=1S/C13H21NO3S/c1-4-12(14)9-18(15,16)8-11-7-10(2)5-6-13(11)17-3/h5-7,12H,4,8-9,14H2,1-3H3
InChIKeyGCQUAVKYQUQNIC-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

Analyze 1-[(2-methoxy-5-methylphenyl)methylsulfonyl]butan-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(2-methoxy-5-methylphenyl)methylsulfonyl]butan-2-amine
CID 81194014
1-(2-methoxy-5-methylphenyl)butan-2-amine;hydrochloride
CID 170889680
4-methoxy-3-(2-methylbutylsulfonylmethyl)aniline
CID 107751659
butane;1-methoxy-4-methyl-2-(2-methylbutyl)benzene
CID 144898289
2-[(2,4-difluorophenyl)methylsulfonylmethyl]-1-methoxy-4-methylbenzene
CID 84586702
1-(2-methoxy-5-methylphenyl)undecan-2-amine
CID 115826519
1-butan-2-ylsulfanyl-3-(2-methoxy-5-methylphenyl)propan-2-amine
CID 65136479
ethyl 2-[[5-(1-aminoethyl)-2-methoxyphenyl]methylsulfonyl]acetate
CID 64674783
1-(2-methoxy-5-methylphenyl)-5-methylhexan-2-amine
CID 55041467
3-ethyl-1-(2-methoxy-5-methylphenyl)pentan-2-one
CID 114965728
5-(2-methoxy-5-methylphenyl)pentan-2-amine
CID 64505046
1-(2-methoxy-5-methylphenyl)-N-methyl-2-(2-methylbutylsulfonyl)ethanamine
CID 107759707

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methoxy-5-methylphenyl)methylsulfonyl]butan-2-amine?
The IUPAC name of 1-[(2-methoxy-5-methylphenyl)methylsulfonyl]butan-2-amine (CID 81194922) is 1-[(2-methoxy-5-methylphenyl)methylsulfonyl]butan-2-amine.
What is the SMILES notation for 1-[(2-methoxy-5-methylphenyl)methylsulfonyl]butan-2-amine?
The canonical SMILES for 1-[(2-methoxy-5-methylphenyl)methylsulfonyl]butan-2-amine is CCC(N)CS(=O)(=O)Cc1cc(C)ccc1OC.
What is the InChIKey of 1-[(2-methoxy-5-methylphenyl)methylsulfonyl]butan-2-amine?
The InChIKey is GCQUAVKYQUQNIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3S/c1-4-12(14)9-18(15,16)8-11-7-10(2)5-6-13(11)17-3/h5-7,12H,4,8-9,14H2,1-3H3.
What are the key properties of 1-[(2-methoxy-5-methylphenyl)methylsulfonyl]butan-2-amine?
1-[(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 1-[(2-methoxy-5-methylphenyl)methylsulfonyl]butan-2-amine is sourced from PubChem (CID 81194922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).