2-(2-methylphenyl)-4-propan-2-ylsulfonyl-N-propylbutan-1-amine

C17H29NO2S — CID 106730104

IUPAC2-(2-methylphenyl)-4-propan-2-ylsulfonyl-N-propylbutan-1-amine
SMILESCCCNCC(CCS(=O)(=O)C(C)C)c1ccccc1C
InChIInChI=1S/C17H29NO2S/c1-5-11-18-13-16(10-12-21(19,20)14(2)3)17-9-7-6-8-15(17)4/h6-9,14,16,18H,5,10-13H2,1-4H3
InChIKeyWPGUNNIOKXNHHC-UHFFFAOYSA-N
MW311.49 g/mol
LogP3.29
Rot. Bonds9

About 2-(2-methylphenyl)-4-propan-2-ylsulfonyl-N-propylbutan-1-amine

2-(2-methylphenyl)-4-propan-2-ylsulfonyl-N-propylbutan-1-amine (PubChem CID 106730104) has the molecular formula C17H29NO2S and a molecular weight of 311.49 g/mol. Its IUPAC name is 2-(2-methylphenyl)-4-propan-2-ylsulfonyl-N-propylbutan-1-amine.

Molecular Properties

Compound Name2-(2-methylphenyl)-4-propan-2-ylsulfonyl-N-propylbutan-1-amine
PubChem CID106730104
Molecular FormulaC17H29NO2S
Molecular Weight311.49 g/mol
Exact Mass311.19
IUPAC Name2-(2-methylphenyl)-4-propan-2-ylsulfonyl-N-propylbutan-1-amine
SMILESCCCNCC(CCS(=O)(=O)C(C)C)c1ccccc1C
InChIInChI=1S/C17H29NO2S/c1-5-11-18-13-16(10-12-21(19,20)14(2)3)17-9-7-6-8-15(17)4/h6-9,14,16,18H,5,10-13H2,1-4H3
InChIKeyWPGUNNIOKXNHHC-UHFFFAOYSA-N
XLogP3.29
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 ≤ 53.29
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

4-methyl-2-(2-methylphenyl)-N-propylpentan-1-amine
CID 79421664
2-(4-fluorophenyl)-4-propan-2-ylsulfonyl-N-propylbutan-1-amine
CID 106730175
4-ethoxy-2-(2-methylphenyl)-N-propylbutan-1-amine
CID 79421267
4-butoxy-2-(2-methylphenyl)-N-propylbutan-1-amine
CID 79420865
N-ethyl-5-ethylsulfonyl-2-(2-methylphenyl)pentan-1-amine
CID 79421716
4-(2-methoxyethoxy)-2-(2-methylphenyl)-N-propylbutan-1-amine
CID 79421909
3-(4-iodophenyl)-2-(2-methylphenyl)-N-propylpropan-1-amine
CID 79424302
3-(5-ethylthiophen-2-yl)-2-(2-methylphenyl)-N-propylpropan-1-amine
CID 79424300
2-(2-methylphenyl)-N-(2-methylpropyl)hexan-1-amine
CID 79421507
2-(2-chlorophenyl)-5-ethylsulfonyl-N-propylpentan-1-amine
CID 79436264
N-ethyl-2-(2-methylphenyl)hexan-1-amine
CID 79421796
N-ethyl-2-(4-methylphenyl)-4-propan-2-ylsulfonylbutan-1-amine
CID 106730122

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylphenyl)-4-propan-2-ylsulfonyl-N-propylbutan-1-amine?
The IUPAC name of 2-(2-methylphenyl)-4-propan-2-ylsulfonyl-N-propylbutan-1-amine (CID 106730104) is 2-(2-methylphenyl)-4-propan-2-ylsulfonyl-N-propylbutan-1-amine.
What is the SMILES notation for 2-(2-methylphenyl)-4-propan-2-ylsulfonyl-N-propylbutan-1-amine?
The canonical SMILES for 2-(2-methylphenyl)-4-propan-2-ylsulfonyl-N-propylbutan-1-amine is CCCNCC(CCS(=O)(=O)C(C)C)c1ccccc1C.
What is the InChIKey of 2-(2-methylphenyl)-4-propan-2-ylsulfonyl-N-propylbutan-1-amine?
The InChIKey is WPGUNNIOKXNHHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO2S/c1-5-11-18-13-16(10-12-21(19,20)14(2)3)17-9-7-6-8-15(17)4/h6-9,14,16,18H,5,10-13H2,1-4H3.
What are the key properties of 2-(2-methylphenyl)-4-propan-2-ylsulfonyl-N-propylbutan-1-amine?
2-(2-methylphenyl)-4-propan-2-ylsulfonyl-N-propylbutan-1-amine has a molecular weight of 311.49 g/mol, XLogP of 3.29, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylphenyl)-4-propan-2-ylsulfonyl-N-propylbutan-1-amine is sourced from PubChem (CID 106730104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).