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

C14H23NOS — CID 106458178

IUPACN-methyl-1-[3-(2-propoxyethylsulfanyl)phenyl]ethanamine
SMILESCCCOCCSc1cccc(C(C)NC)c1
InChIInChI=1S/C14H23NOS/c1-4-8-16-9-10-17-14-7-5-6-13(11-14)12(2)15-3/h5-7,11-12,15H,4,8-10H2,1-3H3
InChIKeyCHDHGCXVPBRDBA-UHFFFAOYSA-N
MW253.41 g/mol
LogP3.49
Rot. Bonds8

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

N-methyl-1-[3-(2-propoxyethylsulfanyl)phenyl]ethanamine (PubChem CID 106458178) has the molecular formula C14H23NOS and a molecular weight of 253.41 g/mol. Its IUPAC name is N-methyl-1-[3-(2-propoxyethylsulfanyl)phenyl]ethanamine.

Molecular Properties

Compound NameN-methyl-1-[3-(2-propoxyethylsulfanyl)phenyl]ethanamine
PubChem CID106458178
Molecular FormulaC14H23NOS
Molecular Weight253.41 g/mol
Exact Mass253.15
IUPAC NameN-methyl-1-[3-(2-propoxyethylsulfanyl)phenyl]ethanamine
SMILESCCCOCCSc1cccc(C(C)NC)c1
InChIInChI=1S/C14H23NOS/c1-4-8-16-9-10-17-14-7-5-6-13(11-14)12(2)15-3/h5-7,11-12,15H,4,8-10H2,1-3H3
InChIKeyCHDHGCXVPBRDBA-UHFFFAOYSA-N
XLogP3.49
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.41
LogP ≤ 53.49
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

1-[3-[2-(2-methoxyethoxy)ethylsulfanyl]phenyl]-N-methylethanamine
CID 64663152
1-[3-[2-(3-methoxypropoxy)ethylsulfanyl]phenyl]-N-methylethanamine
CID 103184258
N-methyl-1-(3-pentylsulfanylphenyl)ethanamine
CID 64663527
N-methyl-1-(3-nonylsulfanylphenyl)ethanamine
CID 64664208
N-[1-[3-(2-butoxyethylsulfanyl)phenyl]ethyl]propan-1-amine
CID 64663818
N-[1-[3-[2-(3-methylbutoxy)ethylsulfanyl]phenyl]ethyl]propan-1-amine
CID 64664028
1-[3-(3,3-dimethylbutylsulfanyl)phenyl]-N-methylethanamine
CID 64665486
4-[3-[1-(methylamino)ethyl]phenyl]sulfanylbutan-1-ol
CID 64661544
2-methyl-N-[[3-(2-propoxyethylsulfanyl)phenyl]methyl]propan-1-amine
CID 106458210
N-methyl-1-(3-propoxyphenyl)ethanamine
CID 43279892
N-ethyl-1-[3-(2-phenylsulfanylethylsulfanyl)phenyl]ethanamine
CID 79205935
N-methyl-1-[3-(2,2,2-trifluoroethylsulfanyl)phenyl]ethanamine
CID 64661334

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[3-(2-propoxyethylsulfanyl)phenyl]ethanamine?
The IUPAC name of N-methyl-1-[3-(2-propoxyethylsulfanyl)phenyl]ethanamine (CID 106458178) is N-methyl-1-[3-(2-propoxyethylsulfanyl)phenyl]ethanamine.
What is the SMILES notation for N-methyl-1-[3-(2-propoxyethylsulfanyl)phenyl]ethanamine?
The canonical SMILES for N-methyl-1-[3-(2-propoxyethylsulfanyl)phenyl]ethanamine is CCCOCCSc1cccc(C(C)NC)c1.
What is the InChIKey of N-methyl-1-[3-(2-propoxyethylsulfanyl)phenyl]ethanamine?
The InChIKey is CHDHGCXVPBRDBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NOS/c1-4-8-16-9-10-17-14-7-5-6-13(11-14)12(2)15-3/h5-7,11-12,15H,4,8-10H2,1-3H3.
What are the key properties of N-methyl-1-[3-(2-propoxyethylsulfanyl)phenyl]ethanamine?
N-methyl-1-[3-(2-propoxyethylsulfanyl)phenyl]ethanamine has a molecular weight of 253.41 g/mol, XLogP of 3.49, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[3-(2-propoxyethylsulfanyl)phenyl]ethanamine is sourced from PubChem (CID 106458178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).