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

C16H27NOS — CID 106458210

IUPAC2-methyl-N-[[3-(2-propoxyethylsulfanyl)phenyl]methyl]propan-1-amine
SMILESCCCOCCSc1cccc(CNCC(C)C)c1
InChIInChI=1S/C16H27NOS/c1-4-8-18-9-10-19-16-7-5-6-15(11-16)13-17-12-14(2)3/h5-7,11,14,17H,4,8-10,12-13H2,1-3H3
InChIKeyHLZNELBGTLYFLL-UHFFFAOYSA-N
MW281.47 g/mol
LogP3.95
Rot. Bonds10

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

2-methyl-N-[[3-(2-propoxyethylsulfanyl)phenyl]methyl]propan-1-amine (PubChem CID 106458210) has the molecular formula C16H27NOS and a molecular weight of 281.47 g/mol. Its IUPAC name is 2-methyl-N-[[3-(2-propoxyethylsulfanyl)phenyl]methyl]propan-1-amine.

Molecular Properties

Compound Name2-methyl-N-[[3-(2-propoxyethylsulfanyl)phenyl]methyl]propan-1-amine
PubChem CID106458210
Molecular FormulaC16H27NOS
Molecular Weight281.47 g/mol
Exact Mass281.18
IUPAC Name2-methyl-N-[[3-(2-propoxyethylsulfanyl)phenyl]methyl]propan-1-amine
SMILESCCCOCCSc1cccc(CNCC(C)C)c1
InChIInChI=1S/C16H27NOS/c1-4-8-18-9-10-19-16-7-5-6-15(11-16)13-17-12-14(2)3/h5-7,11,14,17H,4,8-10,12-13H2,1-3H3
InChIKeyHLZNELBGTLYFLL-UHFFFAOYSA-N
XLogP3.95
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.47
LogP ≤ 53.95
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

2-methyl-N-[[3-(2-propan-2-yloxyethylsulfanyl)phenyl]methyl]propan-1-amine
CID 66349295
2-methyl-N-[(3-pentylsulfanylphenyl)methyl]propan-1-amine
CID 66349687
2-methyl-N-[[3-[2-(trifluoromethoxy)ethylsulfanyl]phenyl]methyl]propan-1-amine
CID 66348139
2-methyl-N-[[3-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]phenyl]methyl]propan-1-amine
CID 115943535
N-[[3-(3,3-dimethylbutylsulfanyl)phenyl]methyl]-2-methylpropan-1-amine
CID 66346757
2-methyl-N-[[3-(2-methylbutylsulfanyl)phenyl]methyl]propan-1-amine
CID 66349105
2-methyl-N-[[3-(4,4,4-trifluorobutylsulfanyl)phenyl]methyl]propan-1-amine
CID 115518625
N-[[3-[(4-fluorophenyl)methylsulfanyl]phenyl]methyl]-2-methylpropan-1-amine
CID 66346761
2-methyl-1-[3-[(2-methylpropylamino)methyl]phenyl]sulfanylbutan-2-ol
CID 114497063
N-butan-2-yl-2-[3-[(2-methylpropylamino)methyl]phenyl]sulfanylacetamide
CID 66347747
N-[(3-propylsulfanylphenyl)methyl]ethanamine
CID 66347645
N-methyl-1-[3-(2-propoxyethylsulfanyl)phenyl]ethanamine
CID 106458178

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[[3-(2-propoxyethylsulfanyl)phenyl]methyl]propan-1-amine?
The IUPAC name of 2-methyl-N-[[3-(2-propoxyethylsulfanyl)phenyl]methyl]propan-1-amine (CID 106458210) is 2-methyl-N-[[3-(2-propoxyethylsulfanyl)phenyl]methyl]propan-1-amine.
What is the SMILES notation for 2-methyl-N-[[3-(2-propoxyethylsulfanyl)phenyl]methyl]propan-1-amine?
The canonical SMILES for 2-methyl-N-[[3-(2-propoxyethylsulfanyl)phenyl]methyl]propan-1-amine is CCCOCCSc1cccc(CNCC(C)C)c1.
What is the InChIKey of 2-methyl-N-[[3-(2-propoxyethylsulfanyl)phenyl]methyl]propan-1-amine?
The InChIKey is HLZNELBGTLYFLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NOS/c1-4-8-18-9-10-19-16-7-5-6-15(11-16)13-17-12-14(2)3/h5-7,11,14,17H,4,8-10,12-13H2,1-3H3.
What are the key properties of 2-methyl-N-[[3-(2-propoxyethylsulfanyl)phenyl]methyl]propan-1-amine?
2-methyl-N-[[3-(2-propoxyethylsulfanyl)phenyl]methyl]propan-1-amine has a molecular weight of 281.47 g/mol, XLogP of 3.95, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[[3-(2-propoxyethylsulfanyl)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 106458210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).