N-[(2-methylthiolan-2-yl)methyl]-1-(4-propylphenyl)ethanamine

C17H27NS — CID 80726715

IUPACN-[(2-methylthiolan-2-yl)methyl]-1-(4-propylphenyl)ethanamine
SMILESCCCc1ccc(C(C)NCC2(C)CCCS2)cc1
InChIInChI=1S/C17H27NS/c1-4-6-15-7-9-16(10-8-15)14(2)18-13-17(3)11-5-12-19-17/h7-10,14,18H,4-6,11-13H2,1-3H3
InChIKeyNELAZAJQTIQTLR-UHFFFAOYSA-N
MW277.48 g/mol
LogP4.58
Rot. Bonds6

About N-[(2-methylthiolan-2-yl)methyl]-1-(4-propylphenyl)ethanamine

N-[(2-methylthiolan-2-yl)methyl]-1-(4-propylphenyl)ethanamine (PubChem CID 80726715) has the molecular formula C17H27NS and a molecular weight of 277.48 g/mol. Its IUPAC name is N-[(2-methylthiolan-2-yl)methyl]-1-(4-propylphenyl)ethanamine.

Molecular Properties

Compound NameN-[(2-methylthiolan-2-yl)methyl]-1-(4-propylphenyl)ethanamine
PubChem CID80726715
Molecular FormulaC17H27NS
Molecular Weight277.48 g/mol
Exact Mass277.19
IUPAC NameN-[(2-methylthiolan-2-yl)methyl]-1-(4-propylphenyl)ethanamine
SMILESCCCc1ccc(C(C)NCC2(C)CCCS2)cc1
InChIInChI=1S/C17H27NS/c1-4-6-15-7-9-16(10-8-15)14(2)18-13-17(3)11-5-12-19-17/h7-10,14,18H,4-6,11-13H2,1-3H3
InChIKeyNELAZAJQTIQTLR-UHFFFAOYSA-N
XLogP4.58
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.48
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-[(2-methylthiolan-2-yl)methyl]-1-(4-propylphenyl)ethanamine 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-[(2-methylthiolan-2-yl)methyl]-1-(4-propylphenyl)ethanamine?
The IUPAC name of N-[(2-methylthiolan-2-yl)methyl]-1-(4-propylphenyl)ethanamine (CID 80726715) is N-[(2-methylthiolan-2-yl)methyl]-1-(4-propylphenyl)ethanamine.
What is the SMILES notation for N-[(2-methylthiolan-2-yl)methyl]-1-(4-propylphenyl)ethanamine?
The canonical SMILES for N-[(2-methylthiolan-2-yl)methyl]-1-(4-propylphenyl)ethanamine is CCCc1ccc(C(C)NCC2(C)CCCS2)cc1.
What is the InChIKey of N-[(2-methylthiolan-2-yl)methyl]-1-(4-propylphenyl)ethanamine?
The InChIKey is NELAZAJQTIQTLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NS/c1-4-6-15-7-9-16(10-8-15)14(2)18-13-17(3)11-5-12-19-17/h7-10,14,18H,4-6,11-13H2,1-3H3.
What are the key properties of N-[(2-methylthiolan-2-yl)methyl]-1-(4-propylphenyl)ethanamine?
N-[(2-methylthiolan-2-yl)methyl]-1-(4-propylphenyl)ethanamine has a molecular weight of 277.48 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methylthiolan-2-yl)methyl]-1-(4-propylphenyl)ethanamine is sourced from PubChem (CID 80726715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).