N-ethyl-3-methyl-2-(2-methylbutylsulfinyl)-1-phenylbutan-1-amine

C18H31NOS — CID 107759910

IUPACN-ethyl-3-methyl-2-(2-methylbutylsulfinyl)-1-phenylbutan-1-amine
SMILESCCNC(c1ccccc1)C(C(C)C)S(=O)CC(C)CC
InChIInChI=1S/C18H31NOS/c1-6-15(5)13-21(20)18(14(3)4)17(19-7-2)16-11-9-8-10-12-16/h8-12,14-15,17-19H,6-7,13H2,1-5H3
InChIKeyLCLXUWOSADKBRB-UHFFFAOYSA-N
MW309.52 g/mol
LogP4.16
Rot. Bonds9

About N-ethyl-3-methyl-2-(2-methylbutylsulfinyl)-1-phenylbutan-1-amine

N-ethyl-3-methyl-2-(2-methylbutylsulfinyl)-1-phenylbutan-1-amine (PubChem CID 107759910) has the molecular formula C18H31NOS and a molecular weight of 309.52 g/mol. Its IUPAC name is N-ethyl-3-methyl-2-(2-methylbutylsulfinyl)-1-phenylbutan-1-amine.

Molecular Properties

Compound NameN-ethyl-3-methyl-2-(2-methylbutylsulfinyl)-1-phenylbutan-1-amine
PubChem CID107759910
Molecular FormulaC18H31NOS
Molecular Weight309.52 g/mol
Exact Mass309.21
IUPAC NameN-ethyl-3-methyl-2-(2-methylbutylsulfinyl)-1-phenylbutan-1-amine
SMILESCCNC(c1ccccc1)C(C(C)C)S(=O)CC(C)CC
InChIInChI=1S/C18H31NOS/c1-6-15(5)13-21(20)18(14(3)4)17(19-7-2)16-11-9-8-10-12-16/h8-12,14-15,17-19H,6-7,13H2,1-5H3
InChIKeyLCLXUWOSADKBRB-UHFFFAOYSA-N
XLogP4.16
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.52
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-ethyl-3-methyl-2-pentylsulfinyl-1-phenylbutan-1-amine
CID 107758792
2-ethylsulfinyl-3-methyl-1-phenyl-N-propylbutan-1-amine
CID 64652134
2-ethylsulfinyl-N,3-dimethyl-1-phenylbutan-1-amine
CID 64650886
N-ethyl-1-phenyl-2-propylsulfinylbutan-1-amine
CID 64651121
1-(ethylamino)-1-phenylpropan-2-ol
CID 140512307
N-ethyl-3-methyl-1,2-diphenylpentan-1-amine
CID 43489095
N-ethyl-2-(4-methylphenyl)sulfinyl-1-phenylpropan-1-amine
CID 64658471
N-ethyl-2-ethylsulfanyl-1-phenylpropan-1-amine
CID 64612976
3-(ethylamino)-2,3-diphenylpropanoic acid
CID 50877823
2-(azepan-1-yl)-N-ethyl-3-methyl-1-phenylbutan-1-amine
CID 63466911
2-butan-2-ylsulfinyl-N-methyl-1-phenylbutan-1-amine
CID 64653955
N-ethyl-N',2-dimethyl-N'-(1-methylsulfanylpropan-2-yl)-1-phenylpropane-1,3-diamine
CID 115987569

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-methyl-2-(2-methylbutylsulfinyl)-1-phenylbutan-1-amine?
The IUPAC name of N-ethyl-3-methyl-2-(2-methylbutylsulfinyl)-1-phenylbutan-1-amine (CID 107759910) is N-ethyl-3-methyl-2-(2-methylbutylsulfinyl)-1-phenylbutan-1-amine.
What is the SMILES notation for N-ethyl-3-methyl-2-(2-methylbutylsulfinyl)-1-phenylbutan-1-amine?
The canonical SMILES for N-ethyl-3-methyl-2-(2-methylbutylsulfinyl)-1-phenylbutan-1-amine is CCNC(c1ccccc1)C(C(C)C)S(=O)CC(C)CC.
What is the InChIKey of N-ethyl-3-methyl-2-(2-methylbutylsulfinyl)-1-phenylbutan-1-amine?
The InChIKey is LCLXUWOSADKBRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NOS/c1-6-15(5)13-21(20)18(14(3)4)17(19-7-2)16-11-9-8-10-12-16/h8-12,14-15,17-19H,6-7,13H2,1-5H3.
What are the key properties of N-ethyl-3-methyl-2-(2-methylbutylsulfinyl)-1-phenylbutan-1-amine?
N-ethyl-3-methyl-2-(2-methylbutylsulfinyl)-1-phenylbutan-1-amine has a molecular weight of 309.52 g/mol, XLogP of 4.16, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-methyl-2-(2-methylbutylsulfinyl)-1-phenylbutan-1-amine is sourced from PubChem (CID 107759910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).