N-ethyl-3-methyl-2-(2-methyloxolan-3-yl)sulfanyl-1-phenylbutan-1-amine

C18H29NOS — CID 107762768

IUPACN-ethyl-3-methyl-2-(2-methyloxolan-3-yl)sulfanyl-1-phenylbutan-1-amine
SMILESCCNC(c1ccccc1)C(SC1CCOC1C)C(C)C
InChIInChI=1S/C18H29NOS/c1-5-19-17(15-9-7-6-8-10-15)18(13(2)3)21-16-11-12-20-14(16)4/h6-10,13-14,16-19H,5,11-12H2,1-4H3
InChIKeyPCKMLCYCHIZYDW-UHFFFAOYSA-N
MW307.50 g/mol
LogP4.27
Rot. Bonds7

About N-ethyl-3-methyl-2-(2-methyloxolan-3-yl)sulfanyl-1-phenylbutan-1-amine

N-ethyl-3-methyl-2-(2-methyloxolan-3-yl)sulfanyl-1-phenylbutan-1-amine (PubChem CID 107762768) has the molecular formula C18H29NOS and a molecular weight of 307.50 g/mol. Its IUPAC name is N-ethyl-3-methyl-2-(2-methyloxolan-3-yl)sulfanyl-1-phenylbutan-1-amine.

Molecular Properties

Compound NameN-ethyl-3-methyl-2-(2-methyloxolan-3-yl)sulfanyl-1-phenylbutan-1-amine
PubChem CID107762768
Molecular FormulaC18H29NOS
Molecular Weight307.50 g/mol
Exact Mass307.20
IUPAC NameN-ethyl-3-methyl-2-(2-methyloxolan-3-yl)sulfanyl-1-phenylbutan-1-amine
SMILESCCNC(c1ccccc1)C(SC1CCOC1C)C(C)C
InChIInChI=1S/C18H29NOS/c1-5-19-17(15-9-7-6-8-10-15)18(13(2)3)21-16-11-12-20-14(16)4/h6-10,13-14,16-19H,5,11-12H2,1-4H3
InChIKeyPCKMLCYCHIZYDW-UHFFFAOYSA-N
XLogP4.27
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.50
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-ethyl-3-methyl-2-(2-methyloxolan-3-yl)sulfanyl-1-phenylbutan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-methyl-2-(2-methyloxolan-3-yl)sulfanyl-1-phenylbutan-1-amine?
The IUPAC name of N-ethyl-3-methyl-2-(2-methyloxolan-3-yl)sulfanyl-1-phenylbutan-1-amine (CID 107762768) is N-ethyl-3-methyl-2-(2-methyloxolan-3-yl)sulfanyl-1-phenylbutan-1-amine.
What is the SMILES notation for N-ethyl-3-methyl-2-(2-methyloxolan-3-yl)sulfanyl-1-phenylbutan-1-amine?
The canonical SMILES for N-ethyl-3-methyl-2-(2-methyloxolan-3-yl)sulfanyl-1-phenylbutan-1-amine is CCNC(c1ccccc1)C(SC1CCOC1C)C(C)C.
What is the InChIKey of N-ethyl-3-methyl-2-(2-methyloxolan-3-yl)sulfanyl-1-phenylbutan-1-amine?
The InChIKey is PCKMLCYCHIZYDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NOS/c1-5-19-17(15-9-7-6-8-10-15)18(13(2)3)21-16-11-12-20-14(16)4/h6-10,13-14,16-19H,5,11-12H2,1-4H3.
What are the key properties of N-ethyl-3-methyl-2-(2-methyloxolan-3-yl)sulfanyl-1-phenylbutan-1-amine?
N-ethyl-3-methyl-2-(2-methyloxolan-3-yl)sulfanyl-1-phenylbutan-1-amine has a molecular weight of 307.50 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-methyl-2-(2-methyloxolan-3-yl)sulfanyl-1-phenylbutan-1-amine is sourced from PubChem (CID 107762768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).