3-[4-methoxy-3-(2-methoxyethylsulfanylmethyl)phenyl]prop-2-yn-1-amine

C14H19NO2S — CID 54970018

IUPAC3-[4-methoxy-3-(2-methoxyethylsulfanylmethyl)phenyl]prop-2-yn-1-amine
SMILESCOCCSCc1cc(C#CCN)ccc1OC
InChIInChI=1S/C14H19NO2S/c1-16-8-9-18-11-13-10-12(4-3-7-15)5-6-14(13)17-2/h5-6,10H,7-9,11,15H2,1-2H3
InChIKeyKEWBQWPGJUFKMT-UHFFFAOYSA-N
MW265.38 g/mol
LogP1.88
Rot. Bonds6

About 3-[4-methoxy-3-(2-methoxyethylsulfanylmethyl)phenyl]prop-2-yn-1-amine

3-[4-methoxy-3-(2-methoxyethylsulfanylmethyl)phenyl]prop-2-yn-1-amine (PubChem CID 54970018) has the molecular formula C14H19NO2S and a molecular weight of 265.38 g/mol. Its IUPAC name is 3-[4-methoxy-3-(2-methoxyethylsulfanylmethyl)phenyl]prop-2-yn-1-amine.

Molecular Properties

Compound Name3-[4-methoxy-3-(2-methoxyethylsulfanylmethyl)phenyl]prop-2-yn-1-amine
PubChem CID54970018
Molecular FormulaC14H19NO2S
Molecular Weight265.38 g/mol
Exact Mass265.11
IUPAC Name3-[4-methoxy-3-(2-methoxyethylsulfanylmethyl)phenyl]prop-2-yn-1-amine
SMILESCOCCSCc1cc(C#CCN)ccc1OC
InChIInChI=1S/C14H19NO2S/c1-16-8-9-18-11-13-10-12(4-3-7-15)5-6-14(13)17-2/h5-6,10H,7-9,11,15H2,1-2H3
InChIKeyKEWBQWPGJUFKMT-UHFFFAOYSA-N
XLogP1.88
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[5-(3-aminoprop-1-ynyl)-2-methoxyphenyl]methylsulfanyl]ethanol
CID 54969627
3-[4-(3-methoxypropylsulfanylmethyl)phenyl]prop-2-yn-1-amine
CID 63856873
3-(3-fluoro-4-methoxyphenyl)prop-2-yn-1-amine
CID 60799775
4-[4-methoxy-3-(pentylsulfanylmethyl)phenyl]but-3-yn-1-ol
CID 107754500
3-(3-chloro-4-methoxyphenyl)prop-2-yn-1-amine
CID 60802193
3-[4-(4-methoxybutoxy)-3-methylphenyl]prop-2-yn-1-amine
CID 113437060
1-[[5-(3-aminoprop-1-ynyl)-2-methoxyphenyl]methyl-methylamino]propan-2-ol
CID 62337153
3-[4-methoxy-3-(pentan-2-yloxymethyl)phenyl]prop-2-yn-1-amine
CID 102983240
2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]ethanamine;hydrochloride
CID 17384253
3-[5-fluoro-2-(3-methoxypropylsulfanylmethyl)phenyl]prop-2-yn-1-amine
CID 63857052
3-[3-(cyclopentylmethoxymethyl)-4-methoxyphenyl]prop-2-yn-1-amine
CID 66323088
(E)-3-[4-methoxy-3-(2-methoxyethylsulfanylmethyl)phenyl]prop-2-enoic acid
CID 109375672

Frequently Asked Questions

What is the IUPAC name of 3-[4-methoxy-3-(2-methoxyethylsulfanylmethyl)phenyl]prop-2-yn-1-amine?
The IUPAC name of 3-[4-methoxy-3-(2-methoxyethylsulfanylmethyl)phenyl]prop-2-yn-1-amine (CID 54970018) is 3-[4-methoxy-3-(2-methoxyethylsulfanylmethyl)phenyl]prop-2-yn-1-amine.
What is the SMILES notation for 3-[4-methoxy-3-(2-methoxyethylsulfanylmethyl)phenyl]prop-2-yn-1-amine?
The canonical SMILES for 3-[4-methoxy-3-(2-methoxyethylsulfanylmethyl)phenyl]prop-2-yn-1-amine is COCCSCc1cc(C#CCN)ccc1OC.
What is the InChIKey of 3-[4-methoxy-3-(2-methoxyethylsulfanylmethyl)phenyl]prop-2-yn-1-amine?
The InChIKey is KEWBQWPGJUFKMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2S/c1-16-8-9-18-11-13-10-12(4-3-7-15)5-6-14(13)17-2/h5-6,10H,7-9,11,15H2,1-2H3.
What are the key properties of 3-[4-methoxy-3-(2-methoxyethylsulfanylmethyl)phenyl]prop-2-yn-1-amine?
3-[4-methoxy-3-(2-methoxyethylsulfanylmethyl)phenyl]prop-2-yn-1-amine has a molecular weight of 265.38 g/mol, XLogP of 1.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methoxy-3-(2-methoxyethylsulfanylmethyl)phenyl]prop-2-yn-1-amine is sourced from PubChem (CID 54970018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).