N-[(2-prop-2-ynoxyphenyl)methyl]thiolan-3-amine

C14H17NOS — CID 103902341

IUPACN-[(2-prop-2-ynoxyphenyl)methyl]thiolan-3-amine
SMILESC#CCOc1ccccc1CNC1CCSC1
InChIInChI=1S/C14H17NOS/c1-2-8-16-14-6-4-3-5-12(14)10-15-13-7-9-17-11-13/h1,3-6,13,15H,7-11H2
InChIKeyXLZICPJLINHLPC-UHFFFAOYSA-N
MW247.36 g/mol
LogP2.29
Rot. Bonds5

About N-[(2-prop-2-ynoxyphenyl)methyl]thiolan-3-amine

N-[(2-prop-2-ynoxyphenyl)methyl]thiolan-3-amine (PubChem CID 103902341) has the molecular formula C14H17NOS and a molecular weight of 247.36 g/mol. Its IUPAC name is N-[(2-prop-2-ynoxyphenyl)methyl]thiolan-3-amine.

Molecular Properties

Compound NameN-[(2-prop-2-ynoxyphenyl)methyl]thiolan-3-amine
PubChem CID103902341
Molecular FormulaC14H17NOS
Molecular Weight247.36 g/mol
Exact Mass247.10
IUPAC NameN-[(2-prop-2-ynoxyphenyl)methyl]thiolan-3-amine
SMILESC#CCOc1ccccc1CNC1CCSC1
InChIInChI=1S/C14H17NOS/c1-2-8-16-14-6-4-3-5-12(14)10-15-13-7-9-17-11-13/h1,3-6,13,15H,7-11H2
InChIKeyXLZICPJLINHLPC-UHFFFAOYSA-N
XLogP2.29
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.36
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(2-prop-2-ynoxyphenyl)methylamino]cyclohexan-1-ol
CID 28615243
3,3-dimethyl-N-[(2-prop-2-ynoxyphenyl)methyl]cyclopentan-1-amine
CID 114544341
3-methoxy-N-[(2-prop-2-ynoxyphenyl)methyl]cyclopentan-1-amine
CID 103081772
N-[(2-cyclopropylphenyl)methyl]thiolan-3-amine
CID 103739395
1-propyl-N-[(2-prop-2-ynoxyphenyl)methyl]piperidin-4-amine
CID 28718379
1,1-dicyclopropyl-N-[(2-prop-2-ynoxyphenyl)methyl]methanamine
CID 28661521
4-[(2-prop-2-ynoxyphenyl)methylamino]pyrrolidin-2-one
CID 114155088
N-[(2-ethylphenyl)methyl]thiolan-3-amine
CID 64682824
N-[(3-ethoxy-2-methoxyphenyl)methyl]thiolan-3-amine
CID 103701615
1-(cyclopropylmethyl)-2-prop-2-ynoxybenzene
CID 162161399
N-[2-(2-chlorophenoxy)ethyl]thiolan-3-amine
CID 115895663
N-[(2-prop-2-ynoxyphenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine
CID 80601915

Frequently Asked Questions

What is the IUPAC name of N-[(2-prop-2-ynoxyphenyl)methyl]thiolan-3-amine?
The IUPAC name of N-[(2-prop-2-ynoxyphenyl)methyl]thiolan-3-amine (CID 103902341) is N-[(2-prop-2-ynoxyphenyl)methyl]thiolan-3-amine.
What is the SMILES notation for N-[(2-prop-2-ynoxyphenyl)methyl]thiolan-3-amine?
The canonical SMILES for N-[(2-prop-2-ynoxyphenyl)methyl]thiolan-3-amine is C#CCOc1ccccc1CNC1CCSC1.
What is the InChIKey of N-[(2-prop-2-ynoxyphenyl)methyl]thiolan-3-amine?
The InChIKey is XLZICPJLINHLPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NOS/c1-2-8-16-14-6-4-3-5-12(14)10-15-13-7-9-17-11-13/h1,3-6,13,15H,7-11H2.
What are the key properties of N-[(2-prop-2-ynoxyphenyl)methyl]thiolan-3-amine?
N-[(2-prop-2-ynoxyphenyl)methyl]thiolan-3-amine has a molecular weight of 247.36 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-prop-2-ynoxyphenyl)methyl]thiolan-3-amine is sourced from PubChem (CID 103902341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).