N-[[3-[(3,5-dimethylphenyl)methylsulfanyl]phenyl]methyl]ethanamine

C18H23NS — CID 66348810

IUPACN-[[3-[(3,5-dimethylphenyl)methylsulfanyl]phenyl]methyl]ethanamine
SMILESCCNCc1cccc(SCc2cc(C)cc(C)c2)c1
InChIInChI=1S/C18H23NS/c1-4-19-12-16-6-5-7-18(11-16)20-13-17-9-14(2)8-15(3)10-17/h5-11,19H,4,12-13H2,1-3H3
InChIKeyCFCNSOLCLGNTKS-UHFFFAOYSA-N
MW285.46 g/mol
LogP4.71
Rot. Bonds6

About N-[[3-[(3,5-dimethylphenyl)methylsulfanyl]phenyl]methyl]ethanamine

N-[[3-[(3,5-dimethylphenyl)methylsulfanyl]phenyl]methyl]ethanamine (PubChem CID 66348810) has the molecular formula C18H23NS and a molecular weight of 285.46 g/mol. Its IUPAC name is N-[[3-[(3,5-dimethylphenyl)methylsulfanyl]phenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[3-[(3,5-dimethylphenyl)methylsulfanyl]phenyl]methyl]ethanamine
PubChem CID66348810
Molecular FormulaC18H23NS
Molecular Weight285.46 g/mol
Exact Mass285.16
IUPAC NameN-[[3-[(3,5-dimethylphenyl)methylsulfanyl]phenyl]methyl]ethanamine
SMILESCCNCc1cccc(SCc2cc(C)cc(C)c2)c1
InChIInChI=1S/C18H23NS/c1-4-19-12-16-6-5-7-18(11-16)20-13-17-9-14(2)8-15(3)10-17/h5-11,19H,4,12-13H2,1-3H3
InChIKeyCFCNSOLCLGNTKS-UHFFFAOYSA-N
XLogP4.71
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.46
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[3-[(3,5-dimethylphenyl)methylsulfanyl]phenyl]methyl]cyclopropanamine
CID 66347709
N-[(3-propylsulfanylphenyl)methyl]ethanamine
CID 66347645
[3-[(3,5-dimethylphenyl)methylsulfanyl]phenyl]methanamine
CID 66354106
N-[[3-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]phenyl]methyl]ethanamine
CID 66349005
N-[[3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]phenyl]methyl]ethanamine
CID 66347855
N-[[3-[(2-bromo-4-fluorophenyl)methylsulfanyl]phenyl]methyl]ethanamine
CID 66347846
N-[[3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]phenyl]methyl]ethanamine
CID 66348431
N-[(3-pentylsulfanylphenyl)methyl]ethanamine
CID 66348037
2-[3-(ethylaminomethyl)phenyl]sulfanylacetonitrile
CID 66347852
N-[(3-pent-3-ynylsulfanylphenyl)methyl]ethanamine
CID 104811494
N-[[3-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]phenyl]methyl]ethanamine
CID 112591913
2-[3-(ethylaminomethyl)phenyl]sulfanyl-N,N-dimethylethanamine
CID 66349608

Frequently Asked Questions

What is the IUPAC name of N-[[3-[(3,5-dimethylphenyl)methylsulfanyl]phenyl]methyl]ethanamine?
The IUPAC name of N-[[3-[(3,5-dimethylphenyl)methylsulfanyl]phenyl]methyl]ethanamine (CID 66348810) is N-[[3-[(3,5-dimethylphenyl)methylsulfanyl]phenyl]methyl]ethanamine.
What is the SMILES notation for N-[[3-[(3,5-dimethylphenyl)methylsulfanyl]phenyl]methyl]ethanamine?
The canonical SMILES for N-[[3-[(3,5-dimethylphenyl)methylsulfanyl]phenyl]methyl]ethanamine is CCNCc1cccc(SCc2cc(C)cc(C)c2)c1.
What is the InChIKey of N-[[3-[(3,5-dimethylphenyl)methylsulfanyl]phenyl]methyl]ethanamine?
The InChIKey is CFCNSOLCLGNTKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NS/c1-4-19-12-16-6-5-7-18(11-16)20-13-17-9-14(2)8-15(3)10-17/h5-11,19H,4,12-13H2,1-3H3.
What are the key properties of N-[[3-[(3,5-dimethylphenyl)methylsulfanyl]phenyl]methyl]ethanamine?
N-[[3-[(3,5-dimethylphenyl)methylsulfanyl]phenyl]methyl]ethanamine has a molecular weight of 285.46 g/mol, XLogP of 4.71, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(3,5-dimethylphenyl)methylsulfanyl]phenyl]methyl]ethanamine is sourced from PubChem (CID 66348810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).