4-ethylsulfonyl-2-(3-methylphenyl)-N-propylbutan-1-amine

C16H27NO2S — CID 79417569

IUPAC4-ethylsulfonyl-2-(3-methylphenyl)-N-propylbutan-1-amine
SMILESCCCNCC(CCS(=O)(=O)CC)c1cccc(C)c1
InChIInChI=1S/C16H27NO2S/c1-4-10-17-13-16(9-11-20(18,19)5-2)15-8-6-7-14(3)12-15/h6-8,12,16-17H,4-5,9-11,13H2,1-3H3
InChIKeyBTXPPPUIGLANSN-UHFFFAOYSA-N
MW297.46 g/mol
LogP2.90
Rot. Bonds9

About 4-ethylsulfonyl-2-(3-methylphenyl)-N-propylbutan-1-amine

4-ethylsulfonyl-2-(3-methylphenyl)-N-propylbutan-1-amine (PubChem CID 79417569) has the molecular formula C16H27NO2S and a molecular weight of 297.46 g/mol. Its IUPAC name is 4-ethylsulfonyl-2-(3-methylphenyl)-N-propylbutan-1-amine.

Molecular Properties

Compound Name4-ethylsulfonyl-2-(3-methylphenyl)-N-propylbutan-1-amine
PubChem CID79417569
Molecular FormulaC16H27NO2S
Molecular Weight297.46 g/mol
Exact Mass297.18
IUPAC Name4-ethylsulfonyl-2-(3-methylphenyl)-N-propylbutan-1-amine
SMILESCCCNCC(CCS(=O)(=O)CC)c1cccc(C)c1
InChIInChI=1S/C16H27NO2S/c1-4-10-17-13-16(9-11-20(18,19)5-2)15-8-6-7-14(3)12-15/h6-8,12,16-17H,4-5,9-11,13H2,1-3H3
InChIKeyBTXPPPUIGLANSN-UHFFFAOYSA-N
XLogP2.90
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.46
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(3-methylphenyl)-N-propyloctan-1-amine
CID 79416667
5,5-dimethyl-2-(3-methylphenyl)-N-propylhexan-1-amine
CID 79416848
5-methoxy-2-(3-methylphenyl)-N-propylpentan-1-amine
CID 79417297
N-[2-(3-methylphenyl)-4-propylsulfonylbutyl]cyclopropanamine
CID 106730114
6-methoxy-2-(3-methylphenyl)-N-propylhexan-1-amine
CID 104649439
4-(3-methoxypropoxy)-2-(3-methylphenyl)-N-propylbutan-1-amine
CID 103183665
1-(3-methylphenyl)-2-(propylamino)ethanol
CID 62774312
2-(3-methylphenyl)-N-propyl-3-thiophen-2-ylpropan-1-amine
CID 79416940
2-phenyl-N-propyl-5-propylsulfonylpentan-1-amine
CID 106735539
4-ethylsulfonyl-2-(3-methylphenyl)butanoic acid
CID 79436746
2-(3-bromophenyl)-N-propylbutan-1-amine
CID 79443196
4-ethylsulfonyl-2-[(4-methylphenyl)methyl]-N-propylbutan-1-amine
CID 62515732

Frequently Asked Questions

What is the IUPAC name of 4-ethylsulfonyl-2-(3-methylphenyl)-N-propylbutan-1-amine?
The IUPAC name of 4-ethylsulfonyl-2-(3-methylphenyl)-N-propylbutan-1-amine (CID 79417569) is 4-ethylsulfonyl-2-(3-methylphenyl)-N-propylbutan-1-amine.
What is the SMILES notation for 4-ethylsulfonyl-2-(3-methylphenyl)-N-propylbutan-1-amine?
The canonical SMILES for 4-ethylsulfonyl-2-(3-methylphenyl)-N-propylbutan-1-amine is CCCNCC(CCS(=O)(=O)CC)c1cccc(C)c1.
What is the InChIKey of 4-ethylsulfonyl-2-(3-methylphenyl)-N-propylbutan-1-amine?
The InChIKey is BTXPPPUIGLANSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO2S/c1-4-10-17-13-16(9-11-20(18,19)5-2)15-8-6-7-14(3)12-15/h6-8,12,16-17H,4-5,9-11,13H2,1-3H3.
What are the key properties of 4-ethylsulfonyl-2-(3-methylphenyl)-N-propylbutan-1-amine?
4-ethylsulfonyl-2-(3-methylphenyl)-N-propylbutan-1-amine has a molecular weight of 297.46 g/mol, XLogP of 2.90, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfonyl-2-(3-methylphenyl)-N-propylbutan-1-amine is sourced from PubChem (CID 79417569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).