N-[[2-(2,5-dimethylphenyl)sulfanylphenyl]methyl]propan-1-amine

C18H23NS — CID 63806875

IUPACN-[[2-(2,5-dimethylphenyl)sulfanylphenyl]methyl]propan-1-amine
SMILESCCCNCc1ccccc1Sc1cc(C)ccc1C
InChIInChI=1S/C18H23NS/c1-4-11-19-13-16-7-5-6-8-17(16)20-18-12-14(2)9-10-15(18)3/h5-10,12,19H,4,11,13H2,1-3H3
InChIKeyOBUZDMAZAUHDOZ-UHFFFAOYSA-N
MW285.46 g/mol
LogP4.95
Rot. Bonds6

About N-[[2-(2,5-dimethylphenyl)sulfanylphenyl]methyl]propan-1-amine

N-[[2-(2,5-dimethylphenyl)sulfanylphenyl]methyl]propan-1-amine (PubChem CID 63806875) has the molecular formula C18H23NS and a molecular weight of 285.46 g/mol. Its IUPAC name is N-[[2-(2,5-dimethylphenyl)sulfanylphenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-(2,5-dimethylphenyl)sulfanylphenyl]methyl]propan-1-amine
PubChem CID63806875
Molecular FormulaC18H23NS
Molecular Weight285.46 g/mol
Exact Mass285.16
IUPAC NameN-[[2-(2,5-dimethylphenyl)sulfanylphenyl]methyl]propan-1-amine
SMILESCCCNCc1ccccc1Sc1cc(C)ccc1C
InChIInChI=1S/C18H23NS/c1-4-11-19-13-16-7-5-6-8-17(16)20-18-12-14(2)9-10-15(18)3/h5-10,12,19H,4,11,13H2,1-3H3
InChIKeyOBUZDMAZAUHDOZ-UHFFFAOYSA-N
XLogP4.95
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 ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]methyl]propan-1-amine
CID 63809843
4-[2-(2,4-dimethylphenyl)sulfanylphenyl]-N-propylbutan-1-amine
CID 166154080
N-[[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]methyl]propan-1-amine
CID 115383871
N-[[2-(2,4-dimethylphenyl)phenyl]methyl]propan-1-amine
CID 55110548
N-[[4-chloro-2-(2,4-dimethylphenyl)sulfanylphenyl]methyl]propan-1-amine
CID 114864026
N-[[2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]phenyl]methyl]propan-1-amine
CID 106926798
N-[[4-bromo-2-(2,4-dimethylphenyl)sulfanylphenyl]methyl]propan-1-amine
CID 63805618
N-[[4-chloro-2-(2-chlorophenyl)sulfanylphenyl]methyl]propan-1-amine
CID 114864012
N-[[2-(3-methoxyphenyl)sulfanylphenyl]methyl]propan-1-amine
CID 63805953
N-[(2-fluoro-5-methylphenyl)methyl]propan-1-amine
CID 61033992
1-[2-(2,5-dimethylphenyl)sulfanylphenyl]-N-methylpropan-1-amine
CID 115995797
N-[[4-bromo-2-(2-bromophenyl)sulfanylphenyl]methyl]propan-1-amine
CID 63809583

Frequently Asked Questions

What is the IUPAC name of N-[[2-(2,5-dimethylphenyl)sulfanylphenyl]methyl]propan-1-amine?
The IUPAC name of N-[[2-(2,5-dimethylphenyl)sulfanylphenyl]methyl]propan-1-amine (CID 63806875) is N-[[2-(2,5-dimethylphenyl)sulfanylphenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[2-(2,5-dimethylphenyl)sulfanylphenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[2-(2,5-dimethylphenyl)sulfanylphenyl]methyl]propan-1-amine is CCCNCc1ccccc1Sc1cc(C)ccc1C.
What is the InChIKey of N-[[2-(2,5-dimethylphenyl)sulfanylphenyl]methyl]propan-1-amine?
The InChIKey is OBUZDMAZAUHDOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NS/c1-4-11-19-13-16-7-5-6-8-17(16)20-18-12-14(2)9-10-15(18)3/h5-10,12,19H,4,11,13H2,1-3H3.
What are the key properties of N-[[2-(2,5-dimethylphenyl)sulfanylphenyl]methyl]propan-1-amine?
N-[[2-(2,5-dimethylphenyl)sulfanylphenyl]methyl]propan-1-amine has a molecular weight of 285.46 g/mol, XLogP of 4.95, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(2,5-dimethylphenyl)sulfanylphenyl]methyl]propan-1-amine is sourced from PubChem (CID 63806875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).