2-[(3-methylphenyl)methyl]-4-propan-2-ylsulfonylbutan-1-amine

C15H25NO2S — CID 106729560

IUPAC2-[(3-methylphenyl)methyl]-4-propan-2-ylsulfonylbutan-1-amine
SMILESCc1cccc(CC(CN)CCS(=O)(=O)C(C)C)c1
InChIInChI=1S/C15H25NO2S/c1-12(2)19(17,18)8-7-15(11-16)10-14-6-4-5-13(3)9-14/h4-6,9,12,15H,7-8,10-11,16H2,1-3H3
InChIKeyOKHPGCSRYHQLFN-UHFFFAOYSA-N
MW283.44 g/mol
LogP2.33
Rot. Bonds7

About 2-[(3-methylphenyl)methyl]-4-propan-2-ylsulfonylbutan-1-amine

2-[(3-methylphenyl)methyl]-4-propan-2-ylsulfonylbutan-1-amine (PubChem CID 106729560) has the molecular formula C15H25NO2S and a molecular weight of 283.44 g/mol. Its IUPAC name is 2-[(3-methylphenyl)methyl]-4-propan-2-ylsulfonylbutan-1-amine.

Molecular Properties

Compound Name2-[(3-methylphenyl)methyl]-4-propan-2-ylsulfonylbutan-1-amine
PubChem CID106729560
Molecular FormulaC15H25NO2S
Molecular Weight283.44 g/mol
Exact Mass283.16
IUPAC Name2-[(3-methylphenyl)methyl]-4-propan-2-ylsulfonylbutan-1-amine
SMILESCc1cccc(CC(CN)CCS(=O)(=O)C(C)C)c1
InChIInChI=1S/C15H25NO2S/c1-12(2)19(17,18)8-7-15(11-16)10-14-6-4-5-13(3)9-14/h4-6,9,12,15H,7-8,10-11,16H2,1-3H3
InChIKeyOKHPGCSRYHQLFN-UHFFFAOYSA-N
XLogP2.33
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.44
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(bromomethyl)-4-propan-2-ylsulfonylbutyl]-3-methylbenzene
CID 106734624
4-methoxy-2-[(3-methylphenyl)methyl]butan-1-amine
CID 62529986
N-[(3-methylphenyl)methyl]-2-propan-2-ylsulfonylethanamine
CID 106723290
4-ethylsulfonyl-2-[(3-methylphenyl)methyl]butan-1-ol
CID 66060565
1-[2-(bromomethyl)-4-ethylsulfonylbutyl]-3-methylbenzene
CID 66042304
1-[2-(bromomethyl)-4-propan-2-ylsulfonylbutyl]-3-fluorobenzene
CID 106734626
2-[(3-chlorophenyl)methyl]-4-ethylsulfonylbutan-1-amine
CID 62531212
(2R)-2-methyl-3-(3-methylphenyl)propan-1-amine
CID 42325732
2-[(3-fluorophenyl)methyl]-3-(3-methylphenyl)propan-1-amine
CID 62529987
2-[(4-chlorophenyl)methyl]-3-(3-methylphenyl)propan-1-amine
CID 62530370
2-[(3-methoxyphenyl)methyl]-4-methylsulfonylbutan-1-amine
CID 62529808
N-ethyl-4-ethylsulfonyl-2-[(3-methylphenyl)methyl]butan-1-amine
CID 62516449

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methylphenyl)methyl]-4-propan-2-ylsulfonylbutan-1-amine?
The IUPAC name of 2-[(3-methylphenyl)methyl]-4-propan-2-ylsulfonylbutan-1-amine (CID 106729560) is 2-[(3-methylphenyl)methyl]-4-propan-2-ylsulfonylbutan-1-amine.
What is the SMILES notation for 2-[(3-methylphenyl)methyl]-4-propan-2-ylsulfonylbutan-1-amine?
The canonical SMILES for 2-[(3-methylphenyl)methyl]-4-propan-2-ylsulfonylbutan-1-amine is Cc1cccc(CC(CN)CCS(=O)(=O)C(C)C)c1.
What is the InChIKey of 2-[(3-methylphenyl)methyl]-4-propan-2-ylsulfonylbutan-1-amine?
The InChIKey is OKHPGCSRYHQLFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO2S/c1-12(2)19(17,18)8-7-15(11-16)10-14-6-4-5-13(3)9-14/h4-6,9,12,15H,7-8,10-11,16H2,1-3H3.
What are the key properties of 2-[(3-methylphenyl)methyl]-4-propan-2-ylsulfonylbutan-1-amine?
2-[(3-methylphenyl)methyl]-4-propan-2-ylsulfonylbutan-1-amine has a molecular weight of 283.44 g/mol, XLogP of 2.33, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methylphenyl)methyl]-4-propan-2-ylsulfonylbutan-1-amine is sourced from PubChem (CID 106729560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).