N-[(2-ethoxyphenyl)methyl]-2-prop-2-ynylsulfanylethanamine

C14H19NOS — CID 113240149

IUPACN-[(2-ethoxyphenyl)methyl]-2-prop-2-ynylsulfanylethanamine
SMILESC#CCSCCNCc1ccccc1OCC
InChIInChI=1S/C14H19NOS/c1-3-10-17-11-9-15-12-13-7-5-6-8-14(13)16-4-2/h1,5-8,15H,4,9-12H2,2H3
InChIKeyHPPPFJZEQZYFTG-UHFFFAOYSA-N
MW249.38 g/mol
LogP2.54
Rot. Bonds8

About N-[(2-ethoxyphenyl)methyl]-2-prop-2-ynylsulfanylethanamine

N-[(2-ethoxyphenyl)methyl]-2-prop-2-ynylsulfanylethanamine (PubChem CID 113240149) has the molecular formula C14H19NOS and a molecular weight of 249.38 g/mol. Its IUPAC name is N-[(2-ethoxyphenyl)methyl]-2-prop-2-ynylsulfanylethanamine.

Molecular Properties

Compound NameN-[(2-ethoxyphenyl)methyl]-2-prop-2-ynylsulfanylethanamine
PubChem CID113240149
Molecular FormulaC14H19NOS
Molecular Weight249.38 g/mol
Exact Mass249.12
IUPAC NameN-[(2-ethoxyphenyl)methyl]-2-prop-2-ynylsulfanylethanamine
SMILESC#CCSCCNCc1ccccc1OCC
InChIInChI=1S/C14H19NOS/c1-3-10-17-11-9-15-12-13-7-5-6-8-14(13)16-4-2/h1,5-8,15H,4,9-12H2,2H3
InChIKeyHPPPFJZEQZYFTG-UHFFFAOYSA-N
XLogP2.54
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 52.54
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

N-[(2-chlorophenyl)methyl]-2-prop-2-ynylsulfanylethanamine
CID 115642950
N'-[(2-ethoxyphenyl)methyl]-N-[2-[2-[6-[(2-ethoxyphenyl)methylamino]hexylamino]ethyldisulfanyl]ethyl]hexane-1,6-diamine;hydrochloride
CID 90679886
N-[2-[(2-prop-2-ynoxyphenyl)methylamino]ethyl]methanesulfonamide
CID 28732455
N-[(2,3-dichlorophenyl)methyl]-2-prop-2-ynylsulfanylethanamine
CID 115642880
N-[(2-chloro-3-pyridinyl)methyl]-2-prop-2-ynylsulfanylethanamine
CID 115642873
N-[(2-ethoxyphenyl)methyl]hexan-1-amine
CID 4716807
1-[2-[(2-ethoxyphenyl)methylamino]ethylamino]propan-2-ol;dihydrochloride
CID 2967945
2-ethyl-N-[(2-prop-2-ynoxyphenyl)methyl]butan-1-amine
CID 115616903
3-methylsulfonyl-N-[(2-prop-2-ynoxyphenyl)methyl]propan-1-amine
CID 54904630
N-[(2-ethoxyphenyl)methyl]-2-propan-2-yloxyethanamine
CID 104588290
2-methylsulfanyl-N-[(2-prop-2-ynoxyphenyl)methyl]propan-1-amine
CID 113320318
N-[(2-prop-2-ynoxyphenyl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine
CID 60733192

Frequently Asked Questions

What is the IUPAC name of N-[(2-ethoxyphenyl)methyl]-2-prop-2-ynylsulfanylethanamine?
The IUPAC name of N-[(2-ethoxyphenyl)methyl]-2-prop-2-ynylsulfanylethanamine (CID 113240149) is N-[(2-ethoxyphenyl)methyl]-2-prop-2-ynylsulfanylethanamine.
What is the SMILES notation for N-[(2-ethoxyphenyl)methyl]-2-prop-2-ynylsulfanylethanamine?
The canonical SMILES for N-[(2-ethoxyphenyl)methyl]-2-prop-2-ynylsulfanylethanamine is C#CCSCCNCc1ccccc1OCC.
What is the InChIKey of N-[(2-ethoxyphenyl)methyl]-2-prop-2-ynylsulfanylethanamine?
The InChIKey is HPPPFJZEQZYFTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NOS/c1-3-10-17-11-9-15-12-13-7-5-6-8-14(13)16-4-2/h1,5-8,15H,4,9-12H2,2H3.
What are the key properties of N-[(2-ethoxyphenyl)methyl]-2-prop-2-ynylsulfanylethanamine?
N-[(2-ethoxyphenyl)methyl]-2-prop-2-ynylsulfanylethanamine has a molecular weight of 249.38 g/mol, XLogP of 2.54, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-ethoxyphenyl)methyl]-2-prop-2-ynylsulfanylethanamine is sourced from PubChem (CID 113240149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).