1-(4-tert-butylphenyl)-2-methylsulfonyl-N-propylpropan-1-amine

C17H29NO2S — CID 104518693

IUPAC1-(4-tert-butylphenyl)-2-methylsulfonyl-N-propylpropan-1-amine
SMILESCCCNC(c1ccc(C(C)(C)C)cc1)C(C)S(C)(=O)=O
InChIInChI=1S/C17H29NO2S/c1-7-12-18-16(13(2)21(6,19)20)14-8-10-15(11-9-14)17(3,4)5/h8-11,13,16,18H,7,12H2,1-6H3
InChIKeyRJSHAIJNVHTQFP-UHFFFAOYSA-N
MW311.49 g/mol
LogP3.46
Rot. Bonds6

About 1-(4-tert-butylphenyl)-2-methylsulfonyl-N-propylpropan-1-amine

1-(4-tert-butylphenyl)-2-methylsulfonyl-N-propylpropan-1-amine (PubChem CID 104518693) has the molecular formula C17H29NO2S and a molecular weight of 311.49 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-2-methylsulfonyl-N-propylpropan-1-amine.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-2-methylsulfonyl-N-propylpropan-1-amine
PubChem CID104518693
Molecular FormulaC17H29NO2S
Molecular Weight311.49 g/mol
Exact Mass311.19
IUPAC Name1-(4-tert-butylphenyl)-2-methylsulfonyl-N-propylpropan-1-amine
SMILESCCCNC(c1ccc(C(C)(C)C)cc1)C(C)S(C)(=O)=O
InChIInChI=1S/C17H29NO2S/c1-7-12-18-16(13(2)21(6,19)20)14-8-10-15(11-9-14)17(3,4)5/h8-11,13,16,18H,7,12H2,1-6H3
InChIKeyRJSHAIJNVHTQFP-UHFFFAOYSA-N
XLogP3.46
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.49
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,4-dimethylphenyl)-2-methylsulfonyl-N-propylpropan-1-amine
CID 104518652
1-(1,3-dihydro-2-benzofuran-5-yl)-2-methylsulfonyl-N-propylpropan-1-amine
CID 104518874
1-(4-fluoro-3,5-dimethylphenyl)-2-methylsulfonyl-N-propylpropan-1-amine
CID 104518934
1-(3-bromo-4-methoxyphenyl)-2-methylsulfonyl-N-propylpropan-1-amine
CID 104518650
1-(4-tert-butylphenyl)-2-methoxy-N-propylbutan-1-amine
CID 116715912
2-methylsulfonyl-1-(5-methylthiophen-3-yl)-N-propylpropan-1-amine
CID 104991213
1-(2,3-dihydro-1-benzofuran-5-yl)-2-methylsulfonyl-N-propylpropan-1-amine
CID 104518674
1-(4-butylphenyl)-N-ethyl-2-methylsulfonylpropan-1-amine
CID 104518607
2-ethylsulfonyl-1-(4-methoxyphenyl)-N-propylpropan-1-amine
CID 64647568
1-(5-ethylfuran-2-yl)-2-methylsulfonyl-N-propylpropan-1-amine
CID 113422024
2-(4-tert-butylphenyl)-N-propylpentan-3-amine
CID 79307383
3-methyl-2-methylsulfonyl-1-phenyl-N-propylbutan-1-amine
CID 55112331

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-2-methylsulfonyl-N-propylpropan-1-amine?
The IUPAC name of 1-(4-tert-butylphenyl)-2-methylsulfonyl-N-propylpropan-1-amine (CID 104518693) is 1-(4-tert-butylphenyl)-2-methylsulfonyl-N-propylpropan-1-amine.
What is the SMILES notation for 1-(4-tert-butylphenyl)-2-methylsulfonyl-N-propylpropan-1-amine?
The canonical SMILES for 1-(4-tert-butylphenyl)-2-methylsulfonyl-N-propylpropan-1-amine is CCCNC(c1ccc(C(C)(C)C)cc1)C(C)S(C)(=O)=O.
What is the InChIKey of 1-(4-tert-butylphenyl)-2-methylsulfonyl-N-propylpropan-1-amine?
The InChIKey is RJSHAIJNVHTQFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO2S/c1-7-12-18-16(13(2)21(6,19)20)14-8-10-15(11-9-14)17(3,4)5/h8-11,13,16,18H,7,12H2,1-6H3.
What are the key properties of 1-(4-tert-butylphenyl)-2-methylsulfonyl-N-propylpropan-1-amine?
1-(4-tert-butylphenyl)-2-methylsulfonyl-N-propylpropan-1-amine has a molecular weight of 311.49 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-2-methylsulfonyl-N-propylpropan-1-amine is sourced from PubChem (CID 104518693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).