N-ethyl-2-(3-methylbutylsulfonyl)-1-(4-methylphenyl)propan-1-amine

C17H29NO2S — CID 107760277

IUPACN-ethyl-2-(3-methylbutylsulfonyl)-1-(4-methylphenyl)propan-1-amine
SMILESCCNC(c1ccc(C)cc1)C(C)S(=O)(=O)CCC(C)C
InChIInChI=1S/C17H29NO2S/c1-6-18-17(16-9-7-14(4)8-10-16)15(5)21(19,20)12-11-13(2)3/h7-10,13,15,17-18H,6,11-12H2,1-5H3
InChIKeyOYGUETNJOQUITC-UHFFFAOYSA-N
MW311.49 g/mol
LogP3.50
Rot. Bonds8

About N-ethyl-2-(3-methylbutylsulfonyl)-1-(4-methylphenyl)propan-1-amine

N-ethyl-2-(3-methylbutylsulfonyl)-1-(4-methylphenyl)propan-1-amine (PubChem CID 107760277) has the molecular formula C17H29NO2S and a molecular weight of 311.49 g/mol. Its IUPAC name is N-ethyl-2-(3-methylbutylsulfonyl)-1-(4-methylphenyl)propan-1-amine.

Molecular Properties

Compound NameN-ethyl-2-(3-methylbutylsulfonyl)-1-(4-methylphenyl)propan-1-amine
PubChem CID107760277
Molecular FormulaC17H29NO2S
Molecular Weight311.49 g/mol
Exact Mass311.19
IUPAC NameN-ethyl-2-(3-methylbutylsulfonyl)-1-(4-methylphenyl)propan-1-amine
SMILESCCNC(c1ccc(C)cc1)C(C)S(=O)(=O)CCC(C)C
InChIInChI=1S/C17H29NO2S/c1-6-18-17(16-9-7-14(4)8-10-16)15(5)21(19,20)12-11-13(2)3/h7-10,13,15,17-18H,6,11-12H2,1-5H3
InChIKeyOYGUETNJOQUITC-UHFFFAOYSA-N
XLogP3.50
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.49
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-butylsulfonyl-N-ethyl-1-phenylpropan-1-amine
CID 64676326
N-ethyl-1-(4-methylphenyl)-2-(2-methylsulfonylethylsulfanyl)propan-1-amine
CID 64611477
N-ethyl-2-methyl-1-(4-methylphenyl)butan-1-amine
CID 43489330
N-ethyl-1-(4-methylphenyl)-2-(2-methylpropylsulfanyl)propan-1-amine
CID 64612135
N-ethyl-2-(4-methylphenyl)-4-propan-2-ylsulfonylbutan-1-amine
CID 106730122
2-cyclopropyl-N-ethyl-1-(4-methylphenyl)propan-1-amine
CID 83154579
acetic acid;(1S)-N-ethyl-1-(4-methylphenyl)ethanamine
CID 91361825
N-ethyl-1-(3-methylphenyl)-2-methylsulfonylpropan-1-amine
CID 115789749
1-(4-butylphenyl)-N-ethyl-2-methylsulfonylpropan-1-amine
CID 104518607
N-ethyl-1-(4-methylphenyl)-2-pentylsulfonylethanamine
CID 107758684
N-[(1S)-1-(4-methylphenyl)ethyl]ethanesulfonamide
CID 81355389
N-ethyl-5-methyl-1-(4-methylphenyl)sulfanylhexan-2-amine
CID 66066786

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-(3-methylbutylsulfonyl)-1-(4-methylphenyl)propan-1-amine?
The IUPAC name of N-ethyl-2-(3-methylbutylsulfonyl)-1-(4-methylphenyl)propan-1-amine (CID 107760277) is N-ethyl-2-(3-methylbutylsulfonyl)-1-(4-methylphenyl)propan-1-amine.
What is the SMILES notation for N-ethyl-2-(3-methylbutylsulfonyl)-1-(4-methylphenyl)propan-1-amine?
The canonical SMILES for N-ethyl-2-(3-methylbutylsulfonyl)-1-(4-methylphenyl)propan-1-amine is CCNC(c1ccc(C)cc1)C(C)S(=O)(=O)CCC(C)C.
What is the InChIKey of N-ethyl-2-(3-methylbutylsulfonyl)-1-(4-methylphenyl)propan-1-amine?
The InChIKey is OYGUETNJOQUITC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO2S/c1-6-18-17(16-9-7-14(4)8-10-16)15(5)21(19,20)12-11-13(2)3/h7-10,13,15,17-18H,6,11-12H2,1-5H3.
What are the key properties of N-ethyl-2-(3-methylbutylsulfonyl)-1-(4-methylphenyl)propan-1-amine?
N-ethyl-2-(3-methylbutylsulfonyl)-1-(4-methylphenyl)propan-1-amine has a molecular weight of 311.49 g/mol, XLogP of 3.50, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-(3-methylbutylsulfonyl)-1-(4-methylphenyl)propan-1-amine is sourced from PubChem (CID 107760277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).