2-[(4-methylphenyl)methyl]-N-(2-methylpropyl)-4-methylsulfonylbutan-1-amine

C17H29NO2S — CID 62515042

IUPAC2-[(4-methylphenyl)methyl]-N-(2-methylpropyl)-4-methylsulfonylbutan-1-amine
SMILESCc1ccc(CC(CCS(C)(=O)=O)CNCC(C)C)cc1
InChIInChI=1S/C17H29NO2S/c1-14(2)12-18-13-17(9-10-21(4,19)20)11-16-7-5-15(3)6-8-16/h5-8,14,17-18H,9-13H2,1-4H3
InChIKeyDKAXIASRASJHNZ-UHFFFAOYSA-N
MW311.49 g/mol
LogP2.83
Rot. Bonds9

About 2-[(4-methylphenyl)methyl]-N-(2-methylpropyl)-4-methylsulfonylbutan-1-amine

2-[(4-methylphenyl)methyl]-N-(2-methylpropyl)-4-methylsulfonylbutan-1-amine (PubChem CID 62515042) has the molecular formula C17H29NO2S and a molecular weight of 311.49 g/mol. Its IUPAC name is 2-[(4-methylphenyl)methyl]-N-(2-methylpropyl)-4-methylsulfonylbutan-1-amine.

Molecular Properties

Compound Name2-[(4-methylphenyl)methyl]-N-(2-methylpropyl)-4-methylsulfonylbutan-1-amine
PubChem CID62515042
Molecular FormulaC17H29NO2S
Molecular Weight311.49 g/mol
Exact Mass311.19
IUPAC Name2-[(4-methylphenyl)methyl]-N-(2-methylpropyl)-4-methylsulfonylbutan-1-amine
SMILESCc1ccc(CC(CCS(C)(=O)=O)CNCC(C)C)cc1
InChIInChI=1S/C17H29NO2S/c1-14(2)12-18-13-17(9-10-21(4,19)20)11-16-7-5-15(3)6-8-16/h5-8,14,17-18H,9-13H2,1-4H3
InChIKeyDKAXIASRASJHNZ-UHFFFAOYSA-N
XLogP2.83
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.49
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Propane-2-sulfonic acid (2-biphenyl-4-yl-propyl)-amide
CID 10829310
Propane-2-sulfonic acid [2-(4''-methyl-biphenyl-4-yl)-propyl]-amide
CID 10853988
Cmpda
CID 9969799
N-(2-cyclohex-1-en-1-ylethyl)-3-[(4-methylbenzyl)sulfonyl]propanamide
CID 4119952
(+/-)-N-(2-(benzhydrylsulfinyl)ethyl)-3-phenylpropan-1-amine
CID 53324070
1-(3-methylphenyl)-N-(3-methylsulfonylpropyl)cyclopentan-1-amine
CID 72014632
N-benzyl-2-(octylamino)ethanesulfonamide
CID 45479985
Propane-2-sulfonic acid [2-(4-tert-butyl-phenyl)-propyl]-amide
CID 9817709
3-Amino-5-(4-octyl-phenyl)-pentane-1-sulfonic acid
CID 10309022
Propane-2-sulfonic acid [2-(4-tert-butyl-phenyl)-butyl]-amide
CID 10519128
(R)-N-(2-((3-Fluorobenzyl)sulfonyl)ethyl)butan-2-amine
CID 73053479
N-(2-(benzhydrylsulfinyl)ethyl)butan-1-amine
CID 76325539

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)methyl]-N-(2-methylpropyl)-4-methylsulfonylbutan-1-amine?
The IUPAC name of 2-[(4-methylphenyl)methyl]-N-(2-methylpropyl)-4-methylsulfonylbutan-1-amine (CID 62515042) is 2-[(4-methylphenyl)methyl]-N-(2-methylpropyl)-4-methylsulfonylbutan-1-amine.
What is the SMILES notation for 2-[(4-methylphenyl)methyl]-N-(2-methylpropyl)-4-methylsulfonylbutan-1-amine?
The canonical SMILES for 2-[(4-methylphenyl)methyl]-N-(2-methylpropyl)-4-methylsulfonylbutan-1-amine is Cc1ccc(CC(CCS(C)(=O)=O)CNCC(C)C)cc1.
What is the InChIKey of 2-[(4-methylphenyl)methyl]-N-(2-methylpropyl)-4-methylsulfonylbutan-1-amine?
The InChIKey is DKAXIASRASJHNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO2S/c1-14(2)12-18-13-17(9-10-21(4,19)20)11-16-7-5-15(3)6-8-16/h5-8,14,17-18H,9-13H2,1-4H3.
What are the key properties of 2-[(4-methylphenyl)methyl]-N-(2-methylpropyl)-4-methylsulfonylbutan-1-amine?
2-[(4-methylphenyl)methyl]-N-(2-methylpropyl)-4-methylsulfonylbutan-1-amine has a molecular weight of 311.49 g/mol, XLogP of 2.83, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)methyl]-N-(2-methylpropyl)-4-methylsulfonylbutan-1-amine is sourced from PubChem (CID 62515042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).