N-methyl-2-[(3-methylphenyl)methylsulfonyl]pentan-3-amine

C14H23NO2S — CID 64675441

IUPACN-methyl-2-[(3-methylphenyl)methylsulfonyl]pentan-3-amine
SMILESCCC(NC)C(C)S(=O)(=O)Cc1cccc(C)c1
InChIInChI=1S/C14H23NO2S/c1-5-14(15-4)12(3)18(16,17)10-13-8-6-7-11(2)9-13/h6-9,12,14-15H,5,10H2,1-4H3
InChIKeyMHQOAICJVVYVDR-UHFFFAOYSA-N
MW269.41 g/mol
LogP2.30
Rot. Bonds6

About N-methyl-2-[(3-methylphenyl)methylsulfonyl]pentan-3-amine

N-methyl-2-[(3-methylphenyl)methylsulfonyl]pentan-3-amine (PubChem CID 64675441) has the molecular formula C14H23NO2S and a molecular weight of 269.41 g/mol. Its IUPAC name is N-methyl-2-[(3-methylphenyl)methylsulfonyl]pentan-3-amine.

Molecular Properties

Compound NameN-methyl-2-[(3-methylphenyl)methylsulfonyl]pentan-3-amine
PubChem CID64675441
Molecular FormulaC14H23NO2S
Molecular Weight269.41 g/mol
Exact Mass269.14
IUPAC NameN-methyl-2-[(3-methylphenyl)methylsulfonyl]pentan-3-amine
SMILESCCC(NC)C(C)S(=O)(=O)Cc1cccc(C)c1
InChIInChI=1S/C14H23NO2S/c1-5-14(15-4)12(3)18(16,17)10-13-8-6-7-11(2)9-13/h6-9,12,14-15H,5,10H2,1-4H3
InChIKeyMHQOAICJVVYVDR-UHFFFAOYSA-N
XLogP2.30
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.41
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-methyl-3-[(3-methylphenyl)methylsulfonyl]heptan-4-amine
CID 64674454
N-methyl-1-[(3-methylphenyl)methylsulfonyl]butan-2-amine
CID 64675645
N-methyl-1-(3-methylphenyl)-3-methylsulfonylbutan-2-amine
CID 113422160
N-methyl-2-[(3-methylphenyl)methylsulfinyl]pentan-3-amine
CID 64658400
N-methyl-2-[(3-methylphenyl)methylsulfanyl]pentan-3-amine
CID 64634189
2-methyl-N-[(3-methylphenyl)methyl]pentan-3-amine
CID 43768749
N-ethyl-3-[(3-methylphenyl)methylsulfonyl]heptan-4-amine
CID 64673468
4-[(3-methylphenyl)methylsulfonyl]-N-propylpentan-2-amine
CID 64704189
N-(2,4-dimethylpentan-3-yl)-1-(3-methylphenyl)methanesulfonamide
CID 27210808
1-(3-methylphenyl)-N-[(1S)-1-phenylethyl]methanesulfonamide
CID 27210154
N-methyl-2-(4-methylphenyl)sulfonylpentan-3-amine
CID 64638612
1-cyclohexyl-N-methyl-2-[(3-methylphenyl)methylsulfonyl]ethanamine
CID 104754194

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[(3-methylphenyl)methylsulfonyl]pentan-3-amine?
The IUPAC name of N-methyl-2-[(3-methylphenyl)methylsulfonyl]pentan-3-amine (CID 64675441) is N-methyl-2-[(3-methylphenyl)methylsulfonyl]pentan-3-amine.
What is the SMILES notation for N-methyl-2-[(3-methylphenyl)methylsulfonyl]pentan-3-amine?
The canonical SMILES for N-methyl-2-[(3-methylphenyl)methylsulfonyl]pentan-3-amine is CCC(NC)C(C)S(=O)(=O)Cc1cccc(C)c1.
What is the InChIKey of N-methyl-2-[(3-methylphenyl)methylsulfonyl]pentan-3-amine?
The InChIKey is MHQOAICJVVYVDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO2S/c1-5-14(15-4)12(3)18(16,17)10-13-8-6-7-11(2)9-13/h6-9,12,14-15H,5,10H2,1-4H3.
What are the key properties of N-methyl-2-[(3-methylphenyl)methylsulfonyl]pentan-3-amine?
N-methyl-2-[(3-methylphenyl)methylsulfonyl]pentan-3-amine has a molecular weight of 269.41 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[(3-methylphenyl)methylsulfonyl]pentan-3-amine is sourced from PubChem (CID 64675441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).