N-[[3-(2-phenoxyethylsulfanyl)phenyl]methyl]propan-1-amine

C18H23NOS — CID 66348247

IUPACN-[[3-(2-phenoxyethylsulfanyl)phenyl]methyl]propan-1-amine
SMILESCCCNCc1cccc(SCCOc2ccccc2)c1
InChIInChI=1S/C18H23NOS/c1-2-11-19-15-16-7-6-10-18(14-16)21-13-12-20-17-8-4-3-5-9-17/h3-10,14,19H,2,11-13,15H2,1H3
InChIKeyXYTFGJYYNUHYNI-UHFFFAOYSA-N
MW301.45 g/mol
LogP4.36
Rot. Bonds9

About N-[[3-(2-phenoxyethylsulfanyl)phenyl]methyl]propan-1-amine

N-[[3-(2-phenoxyethylsulfanyl)phenyl]methyl]propan-1-amine (PubChem CID 66348247) has the molecular formula C18H23NOS and a molecular weight of 301.45 g/mol. Its IUPAC name is N-[[3-(2-phenoxyethylsulfanyl)phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[3-(2-phenoxyethylsulfanyl)phenyl]methyl]propan-1-amine
PubChem CID66348247
Molecular FormulaC18H23NOS
Molecular Weight301.45 g/mol
Exact Mass301.15
IUPAC NameN-[[3-(2-phenoxyethylsulfanyl)phenyl]methyl]propan-1-amine
SMILESCCCNCc1cccc(SCCOc2ccccc2)c1
InChIInChI=1S/C18H23NOS/c1-2-11-19-15-16-7-6-10-18(14-16)21-13-12-20-17-8-4-3-5-9-17/h3-10,14,19H,2,11-13,15H2,1H3
InChIKeyXYTFGJYYNUHYNI-UHFFFAOYSA-N
XLogP4.36
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.45
LogP ≤ 54.36
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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Related Compounds

N-[(3-nonylsulfanylphenyl)methyl]propan-1-amine
CID 66348443
N-[[3-(3-ethoxypropylsulfanyl)phenyl]methyl]propan-1-amine
CID 66347667
N-[[3-[(3-methoxyphenyl)methylsulfanyl]phenyl]methyl]propan-1-amine
CID 66349415
4-[3-(propylaminomethyl)phenyl]sulfanylbutan-1-ol
CID 66347276
N-[(3-but-3-ynylsulfanylphenyl)methyl]propan-1-amine
CID 66349225
N-[[3-(4,4,4-trifluorobutylsulfanyl)phenyl]methyl]propan-1-amine
CID 115518617
N-[[3-(2-methoxyethoxy)phenyl]methyl]propan-1-amine
CID 39246100
N-[(3-propylsulfanylphenyl)methyl]ethanamine
CID 66347645
N-[[3-[(2-methylphenyl)methylsulfanyl]phenyl]methyl]propan-1-amine
CID 66349028
N-[[3-[2-[ethyl(methyl)amino]ethoxy]phenyl]methyl]propan-1-amine
CID 62419119
N-[[3-[(4-bromophenyl)methylsulfanyl]phenyl]methyl]propan-1-amine
CID 66347292
N-[[3-[2-(2-methoxyethoxy)ethoxy]phenyl]methyl]propan-1-amine
CID 62455235

Frequently Asked Questions

What is the IUPAC name of N-[[3-(2-phenoxyethylsulfanyl)phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[3-(2-phenoxyethylsulfanyl)phenyl]methyl]propan-1-amine (CID 66348247) is N-[[3-(2-phenoxyethylsulfanyl)phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[3-(2-phenoxyethylsulfanyl)phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[3-(2-phenoxyethylsulfanyl)phenyl]methyl]propan-1-amine is CCCNCc1cccc(SCCOc2ccccc2)c1.
What is the InChIKey of N-[[3-(2-phenoxyethylsulfanyl)phenyl]methyl]propan-1-amine?
The InChIKey is XYTFGJYYNUHYNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NOS/c1-2-11-19-15-16-7-6-10-18(14-16)21-13-12-20-17-8-4-3-5-9-17/h3-10,14,19H,2,11-13,15H2,1H3.
What are the key properties of N-[[3-(2-phenoxyethylsulfanyl)phenyl]methyl]propan-1-amine?
N-[[3-(2-phenoxyethylsulfanyl)phenyl]methyl]propan-1-amine has a molecular weight of 301.45 g/mol, XLogP of 4.36, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(2-phenoxyethylsulfanyl)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 66348247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).