N-[2-(4-methylphenyl)sulfanylethyl]-3-phenoxypropan-1-amine

C18H23NOS — CID 10542345

IUPACN-[2-(4-methylphenyl)sulfanylethyl]-3-phenoxypropan-1-amine
SMILESCc1ccc(SCCNCCCOc2ccccc2)cc1
InChIInChI=1S/C18H23NOS/c1-16-8-10-18(11-9-16)21-15-13-19-12-5-14-20-17-6-3-2-4-7-17/h2-4,6-11,19H,5,12-15H2,1H3
InChIKeyFGWDTOKLDRSCNA-UHFFFAOYSA-N
MW301.46 g/mol
LogP4.15
Rot. Bonds9

About N-[2-(4-methylphenyl)sulfanylethyl]-3-phenoxypropan-1-amine

N-[2-(4-methylphenyl)sulfanylethyl]-3-phenoxypropan-1-amine (PubChem CID 10542345) has the molecular formula C18H23NOS and a molecular weight of 301.46 g/mol. Its IUPAC name is N-[2-(4-methylphenyl)sulfanylethyl]-3-phenoxypropan-1-amine.

Molecular Properties

Compound NameN-[2-(4-methylphenyl)sulfanylethyl]-3-phenoxypropan-1-amine
PubChem CID10542345
Molecular FormulaC18H23NOS
Molecular Weight301.46 g/mol
Exact Mass301.15
IUPAC NameN-[2-(4-methylphenyl)sulfanylethyl]-3-phenoxypropan-1-amine
SMILESCc1ccc(SCCNCCCOc2ccccc2)cc1
InChIInChI=1S/C18H23NOS/c1-16-8-10-18(11-9-16)21-15-13-19-12-5-14-20-17-6-3-2-4-7-17/h2-4,6-11,19H,5,12-15H2,1H3
InChIKeyFGWDTOKLDRSCNA-UHFFFAOYSA-N
XLogP4.15
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.46
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methylphenyl)sulfanylethyl]-3-phenoxypropan-1-amine?
The IUPAC name of N-[2-(4-methylphenyl)sulfanylethyl]-3-phenoxypropan-1-amine (CID 10542345) is N-[2-(4-methylphenyl)sulfanylethyl]-3-phenoxypropan-1-amine.
What is the SMILES notation for N-[2-(4-methylphenyl)sulfanylethyl]-3-phenoxypropan-1-amine?
The canonical SMILES for N-[2-(4-methylphenyl)sulfanylethyl]-3-phenoxypropan-1-amine is Cc1ccc(SCCNCCCOc2ccccc2)cc1.
What is the InChIKey of N-[2-(4-methylphenyl)sulfanylethyl]-3-phenoxypropan-1-amine?
The InChIKey is FGWDTOKLDRSCNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NOS/c1-16-8-10-18(11-9-16)21-15-13-19-12-5-14-20-17-6-3-2-4-7-17/h2-4,6-11,19H,5,12-15H2,1H3.
What are the key properties of N-[2-(4-methylphenyl)sulfanylethyl]-3-phenoxypropan-1-amine?
N-[2-(4-methylphenyl)sulfanylethyl]-3-phenoxypropan-1-amine has a molecular weight of 301.46 g/mol, XLogP of 4.15, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methylphenyl)sulfanylethyl]-3-phenoxypropan-1-amine is sourced from PubChem (CID 10542345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).