2-phenoxy-N-(2-prop-2-ynylsulfanylethyl)ethanamine

C13H17NOS — CID 106428356

IUPAC2-phenoxy-N-(2-prop-2-ynylsulfanylethyl)ethanamine
SMILESC#CCSCCNCCOc1ccccc1
InChIInChI=1S/C13H17NOS/c1-2-11-16-12-9-14-8-10-15-13-6-4-3-5-7-13/h1,3-7,14H,8-12H2
InChIKeyHCLNNHNDPKZICN-UHFFFAOYSA-N
MW235.35 g/mol
LogP2.02
Rot. Bonds8

About 2-phenoxy-N-(2-prop-2-ynylsulfanylethyl)ethanamine

2-phenoxy-N-(2-prop-2-ynylsulfanylethyl)ethanamine (PubChem CID 106428356) has the molecular formula C13H17NOS and a molecular weight of 235.35 g/mol. Its IUPAC name is 2-phenoxy-N-(2-prop-2-ynylsulfanylethyl)ethanamine.

Molecular Properties

Compound Name2-phenoxy-N-(2-prop-2-ynylsulfanylethyl)ethanamine
PubChem CID106428356
Molecular FormulaC13H17NOS
Molecular Weight235.35 g/mol
Exact Mass235.10
IUPAC Name2-phenoxy-N-(2-prop-2-ynylsulfanylethyl)ethanamine
SMILESC#CCSCCNCCOc1ccccc1
InChIInChI=1S/C13H17NOS/c1-2-11-16-12-9-14-8-10-15-13-6-4-3-5-7-13/h1,3-7,14H,8-12H2
InChIKeyHCLNNHNDPKZICN-UHFFFAOYSA-N
XLogP2.02
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.35
LogP ≤ 52.02
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-phenoxy-N-(3-phenoxypropyl)propan-1-amine;hydrochloride
CID 18793133
N-(2-fluoroethyl)-2-phenoxyethanamine
CID 80694190
N-(2-phenoxyethyl)propan-1-amine
CID 6453152
2-(2-chloroethoxy)-N-(2-phenoxyethyl)ethanamine
CID 65024254
N-[(2-chlorophenyl)methyl]-2-prop-2-ynylsulfanylethanamine
CID 115642950
2,2-difluoro-2-phenyl-N-(2-prop-2-ynylsulfanylethyl)ethanamine
CID 114187683
4-(2-prop-2-ynylsulfanylethoxy)aniline
CID 82182993
N-[2-(4-methylphenoxy)ethyl]-2-phenoxyethanamine;hydrochloride
CID 18793114
N-[2-(2-chloroethoxy)ethyl]-3-phenoxypropan-1-amine
CID 65023904
2-(2-methylpropoxy)-N-(2-prop-2-ynylsulfanylethyl)ethanamine
CID 106428413
4-(3-prop-2-ynylsulfanylpropoxy)aniline
CID 82182957
3-[2-[2-(3-phenoxypropylamino)ethylsulfanylsulfonyloxy]ethylamino]propoxybenzene
CID 21119902

Frequently Asked Questions

What is the IUPAC name of 2-phenoxy-N-(2-prop-2-ynylsulfanylethyl)ethanamine?
The IUPAC name of 2-phenoxy-N-(2-prop-2-ynylsulfanylethyl)ethanamine (CID 106428356) is 2-phenoxy-N-(2-prop-2-ynylsulfanylethyl)ethanamine.
What is the SMILES notation for 2-phenoxy-N-(2-prop-2-ynylsulfanylethyl)ethanamine?
The canonical SMILES for 2-phenoxy-N-(2-prop-2-ynylsulfanylethyl)ethanamine is C#CCSCCNCCOc1ccccc1.
What is the InChIKey of 2-phenoxy-N-(2-prop-2-ynylsulfanylethyl)ethanamine?
The InChIKey is HCLNNHNDPKZICN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NOS/c1-2-11-16-12-9-14-8-10-15-13-6-4-3-5-7-13/h1,3-7,14H,8-12H2.
What are the key properties of 2-phenoxy-N-(2-prop-2-ynylsulfanylethyl)ethanamine?
2-phenoxy-N-(2-prop-2-ynylsulfanylethyl)ethanamine has a molecular weight of 235.35 g/mol, XLogP of 2.02, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenoxy-N-(2-prop-2-ynylsulfanylethyl)ethanamine is sourced from PubChem (CID 106428356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).