N-[(4-ethoxyphenyl)-(3-methyl-1,4-dithian-2-yl)methyl]propan-1-amine

C17H27NOS2 — CID 115387279

IUPACN-[(4-ethoxyphenyl)-(3-methyl-1,4-dithian-2-yl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(OCC)cc1)C1SCCSC1C
InChIInChI=1S/C17H27NOS2/c1-4-10-18-16(17-13(3)20-11-12-21-17)14-6-8-15(9-7-14)19-5-2/h6-9,13,16-18H,4-5,10-12H2,1-3H3
InChIKeyWRJRAOCWDOHARK-UHFFFAOYSA-N
MW325.54 g/mol
LogP4.36
Rot. Bonds7

About N-[(4-ethoxyphenyl)-(3-methyl-1,4-dithian-2-yl)methyl]propan-1-amine

N-[(4-ethoxyphenyl)-(3-methyl-1,4-dithian-2-yl)methyl]propan-1-amine (PubChem CID 115387279) has the molecular formula C17H27NOS2 and a molecular weight of 325.54 g/mol. Its IUPAC name is N-[(4-ethoxyphenyl)-(3-methyl-1,4-dithian-2-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(4-ethoxyphenyl)-(3-methyl-1,4-dithian-2-yl)methyl]propan-1-amine
PubChem CID115387279
Molecular FormulaC17H27NOS2
Molecular Weight325.54 g/mol
Exact Mass325.15
IUPAC NameN-[(4-ethoxyphenyl)-(3-methyl-1,4-dithian-2-yl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(OCC)cc1)C1SCCSC1C
InChIInChI=1S/C17H27NOS2/c1-4-10-18-16(17-13(3)20-11-12-21-17)14-6-8-15(9-7-14)19-5-2/h6-9,13,16-18H,4-5,10-12H2,1-3H3
InChIKeyWRJRAOCWDOHARK-UHFFFAOYSA-N
XLogP4.36
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.54
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(4-ethoxyphenyl)-(3-methyl-1,4-dithian-2-yl)methyl]propan-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

Related Compounds

N-[(3-methyl-1,4-dithian-2-yl)-(6-methyl-3-pyridinyl)methyl]propan-1-amine
CID 115387398
N-[(4-ethoxyphenyl)-(thian-2-yl)methyl]propan-1-amine
CID 80627828
N-[cyclopropyl-(4-ethoxyphenyl)methyl]propan-1-amine
CID 43495185
N-[(4-ethoxyphenyl)-(4-methylcyclohexyl)methyl]propan-1-amine
CID 63415910
N-[(2,2-dimethylcyclopropyl)-(4-ethoxyphenyl)methyl]propan-1-amine
CID 107001090
N-[(4-ethoxyphenyl)-(oxolan-2-yl)methyl]propan-1-amine
CID 43495188
N-[(5-bromo-2-fluorophenyl)-(3-methyl-1,4-dithian-2-yl)methyl]propan-1-amine
CID 115387455
N-[cyclohexen-1-yl-(3-methyl-1,4-dithian-2-yl)methyl]propan-1-amine
CID 106654161
N-[furan-3-yl-(3-methyl-1,4-dithian-2-yl)methyl]ethanamine
CID 115387178
N-[(3-methyl-1,4-dithian-2-yl)-(2-propylpyrazol-3-yl)methyl]propan-1-amine
CID 115387314
N-[(4-bromo-1-methylpyrazol-5-yl)-(3-methyl-1,4-dithian-2-yl)methyl]propan-1-amine
CID 114659560
1-(4-ethoxyphenyl)-N-propyloctan-1-amine
CID 43495169

Frequently Asked Questions

What is the IUPAC name of N-[(4-ethoxyphenyl)-(3-methyl-1,4-dithian-2-yl)methyl]propan-1-amine?
The IUPAC name of N-[(4-ethoxyphenyl)-(3-methyl-1,4-dithian-2-yl)methyl]propan-1-amine (CID 115387279) is N-[(4-ethoxyphenyl)-(3-methyl-1,4-dithian-2-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(4-ethoxyphenyl)-(3-methyl-1,4-dithian-2-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(4-ethoxyphenyl)-(3-methyl-1,4-dithian-2-yl)methyl]propan-1-amine is CCCNC(c1ccc(OCC)cc1)C1SCCSC1C.
What is the InChIKey of N-[(4-ethoxyphenyl)-(3-methyl-1,4-dithian-2-yl)methyl]propan-1-amine?
The InChIKey is WRJRAOCWDOHARK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NOS2/c1-4-10-18-16(17-13(3)20-11-12-21-17)14-6-8-15(9-7-14)19-5-2/h6-9,13,16-18H,4-5,10-12H2,1-3H3.
What are the key properties of N-[(4-ethoxyphenyl)-(3-methyl-1,4-dithian-2-yl)methyl]propan-1-amine?
N-[(4-ethoxyphenyl)-(3-methyl-1,4-dithian-2-yl)methyl]propan-1-amine has a molecular weight of 325.54 g/mol, XLogP of 4.36, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethoxyphenyl)-(3-methyl-1,4-dithian-2-yl)methyl]propan-1-amine is sourced from PubChem (CID 115387279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).