1-(3,4-dimethylphenyl)-3-methylsulfonyl-N-propylbutan-2-amine

C16H27NO2S — CID 104519960

IUPAC1-(3,4-dimethylphenyl)-3-methylsulfonyl-N-propylbutan-2-amine
SMILESCCCNC(Cc1ccc(C)c(C)c1)C(C)S(C)(=O)=O
InChIInChI=1S/C16H27NO2S/c1-6-9-17-16(14(4)20(5,18)19)11-15-8-7-12(2)13(3)10-15/h7-8,10,14,16-17H,6,9,11H2,1-5H3
InChIKeyVFSMWVCLJKEDID-UHFFFAOYSA-N
MW297.46 g/mol
LogP2.65
Rot. Bonds7

About 1-(3,4-dimethylphenyl)-3-methylsulfonyl-N-propylbutan-2-amine

1-(3,4-dimethylphenyl)-3-methylsulfonyl-N-propylbutan-2-amine (PubChem CID 104519960) has the molecular formula C16H27NO2S and a molecular weight of 297.46 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-3-methylsulfonyl-N-propylbutan-2-amine.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-3-methylsulfonyl-N-propylbutan-2-amine
PubChem CID104519960
Molecular FormulaC16H27NO2S
Molecular Weight297.46 g/mol
Exact Mass297.18
IUPAC Name1-(3,4-dimethylphenyl)-3-methylsulfonyl-N-propylbutan-2-amine
SMILESCCCNC(Cc1ccc(C)c(C)c1)C(C)S(C)(=O)=O
InChIInChI=1S/C16H27NO2S/c1-6-9-17-16(14(4)20(5,18)19)11-15-8-7-12(2)13(3)10-15/h7-8,10,14,16-17H,6,9,11H2,1-5H3
InChIKeyVFSMWVCLJKEDID-UHFFFAOYSA-N
XLogP2.65
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.46
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,4-dimethylphenyl)-2-methylsulfonyl-N-propylpropan-1-amine
CID 104518652
1-(5-bromo-2-methoxyphenyl)-3-methylsulfonyl-N-propylbutan-2-amine
CID 115816951
3-[(3,4-dimethylphenyl)methyl]-4-methyl-N-propylpentan-2-amine
CID 55187491
1-(3-bromothiophen-2-yl)-3-methylsulfonyl-N-propylbutan-2-amine
CID 115848849
1-(3,4-dimethylphenyl)-N-ethyl-3-propylhexan-2-amine
CID 82986935
1-(1,3-diethylpyrazol-5-yl)-3-methylsulfonyl-N-propylbutan-2-amine
CID 105001567
1-(4-fluoro-3,5-dimethylphenyl)-2-methylsulfonyl-N-propylpropan-1-amine
CID 104518934
1-(3,4-dimethylphenyl)-N-ethyl-3-methoxybutan-2-amine
CID 79616585
1-(3,4-difluorophenyl)-N-methyl-3-methylsulfonylbutan-2-amine
CID 113422166
1-(3,4-dimethylphenyl)-4-ethyl-N-propylhexan-2-amine
CID 82923315
5-methyl-2-methylsulfonyl-N-propylheptan-3-amine
CID 115846138
[1-(3,4-dimethylphenyl)-3-methylpentan-2-yl]hydrazine
CID 105215198

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-3-methylsulfonyl-N-propylbutan-2-amine?
The IUPAC name of 1-(3,4-dimethylphenyl)-3-methylsulfonyl-N-propylbutan-2-amine (CID 104519960) is 1-(3,4-dimethylphenyl)-3-methylsulfonyl-N-propylbutan-2-amine.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-3-methylsulfonyl-N-propylbutan-2-amine?
The canonical SMILES for 1-(3,4-dimethylphenyl)-3-methylsulfonyl-N-propylbutan-2-amine is CCCNC(Cc1ccc(C)c(C)c1)C(C)S(C)(=O)=O.
What is the InChIKey of 1-(3,4-dimethylphenyl)-3-methylsulfonyl-N-propylbutan-2-amine?
The InChIKey is VFSMWVCLJKEDID-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO2S/c1-6-9-17-16(14(4)20(5,18)19)11-15-8-7-12(2)13(3)10-15/h7-8,10,14,16-17H,6,9,11H2,1-5H3.
What are the key properties of 1-(3,4-dimethylphenyl)-3-methylsulfonyl-N-propylbutan-2-amine?
1-(3,4-dimethylphenyl)-3-methylsulfonyl-N-propylbutan-2-amine has a molecular weight of 297.46 g/mol, XLogP of 2.65, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-3-methylsulfonyl-N-propylbutan-2-amine is sourced from PubChem (CID 104519960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).