N-ethyl-1-(2-methoxy-5-methylphenyl)-3-methyl-3-methylsulfonylbutan-2-amine

C16H27NO3S — CID 115826311

IUPACN-ethyl-1-(2-methoxy-5-methylphenyl)-3-methyl-3-methylsulfonylbutan-2-amine
SMILESCCNC(Cc1cc(C)ccc1OC)C(C)(C)S(C)(=O)=O
InChIInChI=1S/C16H27NO3S/c1-7-17-15(16(3,4)21(6,18)19)11-13-10-12(2)8-9-14(13)20-5/h8-10,15,17H,7,11H2,1-6H3
InChIKeyILBCVWVMFHVDDQ-UHFFFAOYSA-N
MW313.46 g/mol
LogP2.35
Rot. Bonds7

About N-ethyl-1-(2-methoxy-5-methylphenyl)-3-methyl-3-methylsulfonylbutan-2-amine

N-ethyl-1-(2-methoxy-5-methylphenyl)-3-methyl-3-methylsulfonylbutan-2-amine (PubChem CID 115826311) has the molecular formula C16H27NO3S and a molecular weight of 313.46 g/mol. Its IUPAC name is N-ethyl-1-(2-methoxy-5-methylphenyl)-3-methyl-3-methylsulfonylbutan-2-amine.

Molecular Properties

Compound NameN-ethyl-1-(2-methoxy-5-methylphenyl)-3-methyl-3-methylsulfonylbutan-2-amine
PubChem CID115826311
Molecular FormulaC16H27NO3S
Molecular Weight313.46 g/mol
Exact Mass313.17
IUPAC NameN-ethyl-1-(2-methoxy-5-methylphenyl)-3-methyl-3-methylsulfonylbutan-2-amine
SMILESCCNC(Cc1cc(C)ccc1OC)C(C)(C)S(C)(=O)=O
InChIInChI=1S/C16H27NO3S/c1-7-17-15(16(3,4)21(6,18)19)11-13-10-12(2)8-9-14(13)20-5/h8-10,15,17H,7,11H2,1-6H3
InChIKeyILBCVWVMFHVDDQ-UHFFFAOYSA-N
XLogP2.35
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.46
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(2-methoxy-5-methylphenyl)-3,3-dimethylbutan-2-yl]hydrazine
CID 105203112
1-(5-chloro-2-methoxyphenyl)-N-ethyl-3,3-dimethylbutan-2-amine
CID 62601354
N-ethyl-2-(2-methoxy-5-methylphenyl)-1-(2,2,3,3-tetramethylcyclopropyl)ethanamine
CID 115826696
3-(2-methoxy-5-methylphenyl)-2-methyl-N-propan-2-ylpropan-1-amine
CID 62529285
N-ethyl-3-methoxy-1-(2-methoxy-5-methylphenyl)-4-methylpentan-2-amine
CID 116720374
N-ethyl-1-(2-methoxy-5-methylphenyl)-3-phenylpropan-2-amine
CID 62160348
3-ethoxy-N-ethyl-1-(2-methoxy-5-methylphenyl)butan-2-amine
CID 64532794
1-(2,2-dimethylcyclopropyl)-N-ethyl-2-(2-methoxy-5-methylphenyl)ethanamine
CID 107004230
N-ethyl-2-(2-methoxy-5-methylphenyl)-1-pyridin-4-ylethanamine
CID 62161192
3-(2-methoxy-5-methylphenyl)-2-methylpropanal
CID 64666639
N-ethyl-1-(2-methoxy-5-methylphenyl)-3-(2-methylpropylsulfanyl)propan-2-amine
CID 65135698
3-ethyl-1-(2-methoxy-5-methylphenyl)pentan-2-ol
CID 63895461

Frequently Asked Questions

What is the IUPAC name of N-ethyl-1-(2-methoxy-5-methylphenyl)-3-methyl-3-methylsulfonylbutan-2-amine?
The IUPAC name of N-ethyl-1-(2-methoxy-5-methylphenyl)-3-methyl-3-methylsulfonylbutan-2-amine (CID 115826311) is N-ethyl-1-(2-methoxy-5-methylphenyl)-3-methyl-3-methylsulfonylbutan-2-amine.
What is the SMILES notation for N-ethyl-1-(2-methoxy-5-methylphenyl)-3-methyl-3-methylsulfonylbutan-2-amine?
The canonical SMILES for N-ethyl-1-(2-methoxy-5-methylphenyl)-3-methyl-3-methylsulfonylbutan-2-amine is CCNC(Cc1cc(C)ccc1OC)C(C)(C)S(C)(=O)=O.
What is the InChIKey of N-ethyl-1-(2-methoxy-5-methylphenyl)-3-methyl-3-methylsulfonylbutan-2-amine?
The InChIKey is ILBCVWVMFHVDDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO3S/c1-7-17-15(16(3,4)21(6,18)19)11-13-10-12(2)8-9-14(13)20-5/h8-10,15,17H,7,11H2,1-6H3.
What are the key properties of N-ethyl-1-(2-methoxy-5-methylphenyl)-3-methyl-3-methylsulfonylbutan-2-amine?
N-ethyl-1-(2-methoxy-5-methylphenyl)-3-methyl-3-methylsulfonylbutan-2-amine has a molecular weight of 313.46 g/mol, XLogP of 2.35, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1-(2-methoxy-5-methylphenyl)-3-methyl-3-methylsulfonylbutan-2-amine is sourced from PubChem (CID 115826311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).