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

C14H19NOS — CID 63856873

IUPAC3-[4-(3-methoxypropylsulfanylmethyl)phenyl]prop-2-yn-1-amine
SMILESCOCCCSCc1ccc(C#CCN)cc1
InChIInChI=1S/C14H19NOS/c1-16-10-3-11-17-12-14-7-5-13(6-8-14)4-2-9-15/h5-8H,3,9-12,15H2,1H3
InChIKeySGTHKTLKCHFGSR-UHFFFAOYSA-N
MW249.38 g/mol
LogP2.27
Rot. Bonds6

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

3-[4-(3-methoxypropylsulfanylmethyl)phenyl]prop-2-yn-1-amine (PubChem CID 63856873) has the molecular formula C14H19NOS and a molecular weight of 249.38 g/mol. Its IUPAC name is 3-[4-(3-methoxypropylsulfanylmethyl)phenyl]prop-2-yn-1-amine.

Molecular Properties

Compound Name3-[4-(3-methoxypropylsulfanylmethyl)phenyl]prop-2-yn-1-amine
PubChem CID63856873
Molecular FormulaC14H19NOS
Molecular Weight249.38 g/mol
Exact Mass249.12
IUPAC Name3-[4-(3-methoxypropylsulfanylmethyl)phenyl]prop-2-yn-1-amine
SMILESCOCCCSCc1ccc(C#CCN)cc1
InChIInChI=1S/C14H19NOS/c1-16-10-3-11-17-12-14-7-5-13(6-8-14)4-2-9-15/h5-8H,3,9-12,15H2,1H3
InChIKeySGTHKTLKCHFGSR-UHFFFAOYSA-N
XLogP2.27
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

3-[4-methoxy-3-(2-methoxyethylsulfanylmethyl)phenyl]prop-2-yn-1-amine
CID 54970018
3-[5-fluoro-2-(3-methoxypropylsulfanylmethyl)phenyl]prop-2-yn-1-amine
CID 63857052
[4-[3-(3-methoxypropylsulfanyl)propoxy]phenyl]methanamine
CID 63857035
3-[4-(4-methoxybutoxy)-3-methylphenyl]prop-2-yn-1-amine
CID 113437060
4-[4-(2-methoxyethyl)phenyl]but-3-yn-1-amine
CID 116641483
2-[[5-(3-aminoprop-1-ynyl)-2-methoxyphenyl]methylsulfanyl]ethanol
CID 54969627
4-[3-(4-methylphenoxy)propylsulfanylmethyl]benzonitrile
CID 82178368
1-bromo-3-(3-methoxypropylsulfanylmethyl)benzene
CID 60778746
N-[[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]methyl]-3-methoxy-N-methylpropan-1-amine
CID 55141662
3-[4-(4-methylpentoxy)phenyl]prop-2-yn-1-amine
CID 83162144
3-[3-fluoro-4-[3-(2-methoxyethoxy)propoxymethyl]phenyl]prop-2-yn-1-amine
CID 103404213
1-(2-methoxyethylsulfanylmethyl)-4-propan-2-ylbenzene
CID 112815273

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-methoxypropylsulfanylmethyl)phenyl]prop-2-yn-1-amine?
The IUPAC name of 3-[4-(3-methoxypropylsulfanylmethyl)phenyl]prop-2-yn-1-amine (CID 63856873) is 3-[4-(3-methoxypropylsulfanylmethyl)phenyl]prop-2-yn-1-amine.
What is the SMILES notation for 3-[4-(3-methoxypropylsulfanylmethyl)phenyl]prop-2-yn-1-amine?
The canonical SMILES for 3-[4-(3-methoxypropylsulfanylmethyl)phenyl]prop-2-yn-1-amine is COCCCSCc1ccc(C#CCN)cc1.
What is the InChIKey of 3-[4-(3-methoxypropylsulfanylmethyl)phenyl]prop-2-yn-1-amine?
The InChIKey is SGTHKTLKCHFGSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NOS/c1-16-10-3-11-17-12-14-7-5-13(6-8-14)4-2-9-15/h5-8H,3,9-12,15H2,1H3.
What are the key properties of 3-[4-(3-methoxypropylsulfanylmethyl)phenyl]prop-2-yn-1-amine?
3-[4-(3-methoxypropylsulfanylmethyl)phenyl]prop-2-yn-1-amine has a molecular weight of 249.38 g/mol, XLogP of 2.27, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-methoxypropylsulfanylmethyl)phenyl]prop-2-yn-1-amine is sourced from PubChem (CID 63856873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).