N-[(3-methyl-1,4-dithian-2-yl)-(3-methylphenyl)methyl]ethanamine

C15H23NS2 — CID 115387103

IUPACN-[(3-methyl-1,4-dithian-2-yl)-(3-methylphenyl)methyl]ethanamine
SMILESCCNC(c1cccc(C)c1)C1SCCSC1C
InChIInChI=1S/C15H23NS2/c1-4-16-14(13-7-5-6-11(2)10-13)15-12(3)17-8-9-18-15/h5-7,10,12,14-16H,4,8-9H2,1-3H3
InChIKeyRRXVMFSVSMWPPO-UHFFFAOYSA-N
MW281.49 g/mol
LogP3.88
Rot. Bonds4

About N-[(3-methyl-1,4-dithian-2-yl)-(3-methylphenyl)methyl]ethanamine

N-[(3-methyl-1,4-dithian-2-yl)-(3-methylphenyl)methyl]ethanamine (PubChem CID 115387103) has the molecular formula C15H23NS2 and a molecular weight of 281.49 g/mol. Its IUPAC name is N-[(3-methyl-1,4-dithian-2-yl)-(3-methylphenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(3-methyl-1,4-dithian-2-yl)-(3-methylphenyl)methyl]ethanamine
PubChem CID115387103
Molecular FormulaC15H23NS2
Molecular Weight281.49 g/mol
Exact Mass281.13
IUPAC NameN-[(3-methyl-1,4-dithian-2-yl)-(3-methylphenyl)methyl]ethanamine
SMILESCCNC(c1cccc(C)c1)C1SCCSC1C
InChIInChI=1S/C15H23NS2/c1-4-16-14(13-7-5-6-11(2)10-13)15-12(3)17-8-9-18-15/h5-7,10,12,14-16H,4,8-9H2,1-3H3
InChIKeyRRXVMFSVSMWPPO-UHFFFAOYSA-N
XLogP3.88
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.49
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-fluoro-5-methylphenyl)-(3-methyl-1,4-dithian-2-yl)methyl]ethanamine
CID 115387225
N-[(2-methoxy-5-methylphenyl)-(3-methyl-1,4-dithian-2-yl)methyl]ethanamine
CID 115387172
N-[furan-3-yl-(3-methyl-1,4-dithian-2-yl)methyl]ethanamine
CID 115387178
N-[cyclopentyl-(3-methylphenyl)methyl]ethanamine
CID 60818890
N-[cycloheptyl-(3-methylphenyl)methyl]ethanamine
CID 65399254
N-[7-bicyclo[4.1.0]heptanyl-(3-methylphenyl)methyl]ethanamine
CID 115789774
N-[(4-ethylcyclohexyl)-(3-methylphenyl)methyl]ethanamine
CID 64774201
N-[(2,4-difluorophenyl)-(3-methyl-1,4-dithian-2-yl)methyl]ethanamine
CID 115387104
N-[(7-fluoro-1-benzofuran-2-yl)-(3-methyl-1,4-dithian-2-yl)methyl]ethanamine
CID 114730541
N-[1-(3-methyl-1,4-dithian-2-yl)-2-(3-methylphenyl)ethyl]propan-1-amine
CID 115387442
1-(3-methoxyphenyl)-N-methyl-1-(3-methyl-1,4-dithian-2-yl)methanamine
CID 113299540
(3-ethyl-1,4-dithian-2-yl)-(3-methylphenyl)methanamine
CID 113299656

Frequently Asked Questions

What is the IUPAC name of N-[(3-methyl-1,4-dithian-2-yl)-(3-methylphenyl)methyl]ethanamine?
The IUPAC name of N-[(3-methyl-1,4-dithian-2-yl)-(3-methylphenyl)methyl]ethanamine (CID 115387103) is N-[(3-methyl-1,4-dithian-2-yl)-(3-methylphenyl)methyl]ethanamine.
What is the SMILES notation for N-[(3-methyl-1,4-dithian-2-yl)-(3-methylphenyl)methyl]ethanamine?
The canonical SMILES for N-[(3-methyl-1,4-dithian-2-yl)-(3-methylphenyl)methyl]ethanamine is CCNC(c1cccc(C)c1)C1SCCSC1C.
What is the InChIKey of N-[(3-methyl-1,4-dithian-2-yl)-(3-methylphenyl)methyl]ethanamine?
The InChIKey is RRXVMFSVSMWPPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NS2/c1-4-16-14(13-7-5-6-11(2)10-13)15-12(3)17-8-9-18-15/h5-7,10,12,14-16H,4,8-9H2,1-3H3.
What are the key properties of N-[(3-methyl-1,4-dithian-2-yl)-(3-methylphenyl)methyl]ethanamine?
N-[(3-methyl-1,4-dithian-2-yl)-(3-methylphenyl)methyl]ethanamine has a molecular weight of 281.49 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methyl-1,4-dithian-2-yl)-(3-methylphenyl)methyl]ethanamine is sourced from PubChem (CID 115387103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).