4-ethylsulfonyl-2-[(4-methylphenyl)methyl]-N-propylbutan-1-amine

C17H29NO2S — CID 62515732

IUPAC4-ethylsulfonyl-2-[(4-methylphenyl)methyl]-N-propylbutan-1-amine
SMILESCCCNCC(CCS(=O)(=O)CC)Cc1ccc(C)cc1
InChIInChI=1S/C17H29NO2S/c1-4-11-18-14-17(10-12-21(19,20)5-2)13-16-8-6-15(3)7-9-16/h6-9,17-18H,4-5,10-14H2,1-3H3
InChIKeyBJLXEUTWTQFCQD-UHFFFAOYSA-N
MW311.49 g/mol
LogP2.98
Rot. Bonds10

About 4-ethylsulfonyl-2-[(4-methylphenyl)methyl]-N-propylbutan-1-amine

4-ethylsulfonyl-2-[(4-methylphenyl)methyl]-N-propylbutan-1-amine (PubChem CID 62515732) has the molecular formula C17H29NO2S and a molecular weight of 311.49 g/mol. Its IUPAC name is 4-ethylsulfonyl-2-[(4-methylphenyl)methyl]-N-propylbutan-1-amine.

Molecular Properties

Compound Name4-ethylsulfonyl-2-[(4-methylphenyl)methyl]-N-propylbutan-1-amine
PubChem CID62515732
Molecular FormulaC17H29NO2S
Molecular Weight311.49 g/mol
Exact Mass311.19
IUPAC Name4-ethylsulfonyl-2-[(4-methylphenyl)methyl]-N-propylbutan-1-amine
SMILESCCCNCC(CCS(=O)(=O)CC)Cc1ccc(C)cc1
InChIInChI=1S/C17H29NO2S/c1-4-11-18-14-17(10-12-21(19,20)5-2)13-16-8-6-15(3)7-9-16/h6-9,17-18H,4-5,10-14H2,1-3H3
InChIKeyBJLXEUTWTQFCQD-UHFFFAOYSA-N
XLogP2.98
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.49
LogP ≤ 52.98
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-ethyl-4-ethylsulfonyl-N-propylbutan-1-amine
CID 62529760
N-ethyl-4-ethylsulfonyl-2-[(3-methylphenyl)methyl]butan-1-amine
CID 62516449
2-[(4-methylphenyl)methyl]-N-propyl-3-thiophen-2-ylpropan-1-amine
CID 62515381
2-[(3,4-dimethylphenyl)methyl]-N-propylpentan-1-amine
CID 63497107
2-[(4-chlorophenyl)methyl]-4-ethylsulfonyl-N-propan-2-ylbutan-1-amine
CID 62515746
2-benzyl-3-phenyl-N-propylpropan-1-amine
CID 62530255
2-benzyl-N-propylheptan-1-amine
CID 63496184
4-ethylsulfonyl-2-(3-methylphenyl)-N-propylbutan-1-amine
CID 79417569
2-methyl-4-(4-methylphenyl)-N-propylbutan-1-amine
CID 64664775
5-ethylsulfonyl-N-methyl-1-(4-methylphenyl)pentan-2-amine
CID 65095558
2-[(4-methoxyphenyl)methyl]-N-methyl-4-propylsulfonylbutan-1-amine
CID 106729723
2-[(4-chlorophenyl)methyl]-N-ethyl-4-methylsulfonylbutan-1-amine
CID 62514170

Frequently Asked Questions

What is the IUPAC name of 4-ethylsulfonyl-2-[(4-methylphenyl)methyl]-N-propylbutan-1-amine?
The IUPAC name of 4-ethylsulfonyl-2-[(4-methylphenyl)methyl]-N-propylbutan-1-amine (CID 62515732) is 4-ethylsulfonyl-2-[(4-methylphenyl)methyl]-N-propylbutan-1-amine.
What is the SMILES notation for 4-ethylsulfonyl-2-[(4-methylphenyl)methyl]-N-propylbutan-1-amine?
The canonical SMILES for 4-ethylsulfonyl-2-[(4-methylphenyl)methyl]-N-propylbutan-1-amine is CCCNCC(CCS(=O)(=O)CC)Cc1ccc(C)cc1.
What is the InChIKey of 4-ethylsulfonyl-2-[(4-methylphenyl)methyl]-N-propylbutan-1-amine?
The InChIKey is BJLXEUTWTQFCQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO2S/c1-4-11-18-14-17(10-12-21(19,20)5-2)13-16-8-6-15(3)7-9-16/h6-9,17-18H,4-5,10-14H2,1-3H3.
What are the key properties of 4-ethylsulfonyl-2-[(4-methylphenyl)methyl]-N-propylbutan-1-amine?
4-ethylsulfonyl-2-[(4-methylphenyl)methyl]-N-propylbutan-1-amine has a molecular weight of 311.49 g/mol, XLogP of 2.98, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfonyl-2-[(4-methylphenyl)methyl]-N-propylbutan-1-amine is sourced from PubChem (CID 62515732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).