4-[(3-methylphenyl)methylsulfonyl]-N-propylpentan-2-amine

C16H27NO2S — CID 64704189

IUPAC4-[(3-methylphenyl)methylsulfonyl]-N-propylpentan-2-amine
SMILESCCCNC(C)CC(C)S(=O)(=O)Cc1cccc(C)c1
InChIInChI=1S/C16H27NO2S/c1-5-9-17-14(3)11-15(4)20(18,19)12-16-8-6-7-13(2)10-16/h6-8,10,14-15,17H,5,9,11-12H2,1-4H3
InChIKeyQQPWTAPANDYAPJ-UHFFFAOYSA-N
MW297.46 g/mol
LogP3.08
Rot. Bonds8

About 4-[(3-methylphenyl)methylsulfonyl]-N-propylpentan-2-amine

4-[(3-methylphenyl)methylsulfonyl]-N-propylpentan-2-amine (PubChem CID 64704189) has the molecular formula C16H27NO2S and a molecular weight of 297.46 g/mol. Its IUPAC name is 4-[(3-methylphenyl)methylsulfonyl]-N-propylpentan-2-amine.

Molecular Properties

Compound Name4-[(3-methylphenyl)methylsulfonyl]-N-propylpentan-2-amine
PubChem CID64704189
Molecular FormulaC16H27NO2S
Molecular Weight297.46 g/mol
Exact Mass297.18
IUPAC Name4-[(3-methylphenyl)methylsulfonyl]-N-propylpentan-2-amine
SMILESCCCNC(C)CC(C)S(=O)(=O)Cc1cccc(C)c1
InChIInChI=1S/C16H27NO2S/c1-5-9-17-14(3)11-15(4)20(18,19)12-16-8-6-7-13(2)10-16/h6-8,10,14-15,17H,5,9,11-12H2,1-4H3
InChIKeyQQPWTAPANDYAPJ-UHFFFAOYSA-N
XLogP3.08
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.46
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-ethylsulfonyl-N-[2-(3-methylphenyl)ethyl]propan-2-amine
CID 113350740
N-methyl-2-[(3-methylphenyl)methylsulfonyl]pentan-3-amine
CID 64675441
N-ethyl-3-[(3-methylphenyl)methylsulfonyl]heptan-4-amine
CID 64673468
4-(benzenesulfonyl)-N-propylpentan-2-amine
CID 64704973
N-(3-aminobutyl)-1-(3-methylphenyl)methanesulfonamide;hydrochloride
CID 119972396
N-methyl-3-[(3-methylphenyl)methylsulfonyl]heptan-4-amine
CID 64674454
1-benzylsulfonyl-N-propylpropan-2-amine
CID 64645364
3-[(3-methylphenyl)methyl]-N-propylpentan-2-amine
CID 54896933
4-[(4-chlorophenyl)methylsulfonyl]-N-ethylpentan-2-amine
CID 114792092
N-(2,4-dimethylpentan-3-yl)-1-(3-methylphenyl)methanesulfonamide
CID 27210808
1-(3-methylphenyl)-N-[(1S)-1-phenylethyl]methanesulfonamide
CID 27210154
N-methyl-1-[(3-methylphenyl)methylsulfonyl]butan-2-amine
CID 64675645

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methylphenyl)methylsulfonyl]-N-propylpentan-2-amine?
The IUPAC name of 4-[(3-methylphenyl)methylsulfonyl]-N-propylpentan-2-amine (CID 64704189) is 4-[(3-methylphenyl)methylsulfonyl]-N-propylpentan-2-amine.
What is the SMILES notation for 4-[(3-methylphenyl)methylsulfonyl]-N-propylpentan-2-amine?
The canonical SMILES for 4-[(3-methylphenyl)methylsulfonyl]-N-propylpentan-2-amine is CCCNC(C)CC(C)S(=O)(=O)Cc1cccc(C)c1.
What is the InChIKey of 4-[(3-methylphenyl)methylsulfonyl]-N-propylpentan-2-amine?
The InChIKey is QQPWTAPANDYAPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO2S/c1-5-9-17-14(3)11-15(4)20(18,19)12-16-8-6-7-13(2)10-16/h6-8,10,14-15,17H,5,9,11-12H2,1-4H3.
What are the key properties of 4-[(3-methylphenyl)methylsulfonyl]-N-propylpentan-2-amine?
4-[(3-methylphenyl)methylsulfonyl]-N-propylpentan-2-amine has a molecular weight of 297.46 g/mol, XLogP of 3.08, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methylphenyl)methylsulfonyl]-N-propylpentan-2-amine is sourced from PubChem (CID 64704189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).