N-[2-(4-methoxyphenoxy)ethyl]but-3-yn-2-amine

C13H17NO2 — CID 114416566

IUPACN-[2-(4-methoxyphenoxy)ethyl]but-3-yn-2-amine
SMILESC#CC(C)NCCOc1ccc(OC)cc1
InChIInChI=1S/C13H17NO2/c1-4-11(2)14-9-10-16-13-7-5-12(15-3)6-8-13/h1,5-8,11,14H,9-10H2,2-3H3
InChIKeyHYWZLZVHXMFJDC-UHFFFAOYSA-N
MW219.28 g/mol
LogP1.69
Rot. Bonds6

About N-[2-(4-methoxyphenoxy)ethyl]but-3-yn-2-amine

N-[2-(4-methoxyphenoxy)ethyl]but-3-yn-2-amine (PubChem CID 114416566) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is N-[2-(4-methoxyphenoxy)ethyl]but-3-yn-2-amine.

Molecular Properties

Compound NameN-[2-(4-methoxyphenoxy)ethyl]but-3-yn-2-amine
PubChem CID114416566
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC NameN-[2-(4-methoxyphenoxy)ethyl]but-3-yn-2-amine
SMILESC#CC(C)NCCOc1ccc(OC)cc1
InChIInChI=1S/C13H17NO2/c1-4-11(2)14-9-10-16-13-7-5-12(15-3)6-8-13/h1,5-8,11,14H,9-10H2,2-3H3
InChIKeyHYWZLZVHXMFJDC-UHFFFAOYSA-N
XLogP1.69
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 51.69
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

1-iodo-N-[2-(4-methoxyphenoxy)ethyl]-3-methylbutan-2-amine
CID 107859425
N-[2-[2-(4-methoxyphenoxy)ethoxy]ethyl]propan-2-amine
CID 2280828
(1S)-N-[2-(4-methoxyphenoxy)ethyl]-1-(3-methoxyphenyl)ethanamine
CID 95972955
3-(4-methoxyphenoxy)-N-[(1R)-1-phenylethyl]propan-1-amine
CID 2183586
N-[(1S)-1-(4-methoxyphenyl)ethyl]but-3-yn-1-amine
CID 81370404
4-[1-[2-(4-methoxyphenoxy)ethylamino]ethyl]-N,N-dimethylbenzenesulfonamide
CID 71862788
(1R)-1-[4-[2-(4-methoxyphenoxy)ethoxy]phenyl]ethanamine
CID 79009249
N-[2-(4-methylphenoxy)ethyl]propan-2-amine
CID 17178065
N-[2-(4-ethoxyphenoxy)ethyl]-2-(6-methoxynaphthalen-2-yl)propanamide
CID 42917740
N-[1-(4-fluorophenyl)ethyl]-2-[2-(4-methoxyphenoxy)ethylamino]propanamide
CID 47012174
2-(4-methoxyphenoxy)-N-[(4-methoxyphenyl)methyl]ethanamine
CID 39388259
N-(2-methoxyethyl)-3-(4-methoxyphenoxy)propan-1-amine
CID 60683313

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methoxyphenoxy)ethyl]but-3-yn-2-amine?
The IUPAC name of N-[2-(4-methoxyphenoxy)ethyl]but-3-yn-2-amine (CID 114416566) is N-[2-(4-methoxyphenoxy)ethyl]but-3-yn-2-amine.
What is the SMILES notation for N-[2-(4-methoxyphenoxy)ethyl]but-3-yn-2-amine?
The canonical SMILES for N-[2-(4-methoxyphenoxy)ethyl]but-3-yn-2-amine is C#CC(C)NCCOc1ccc(OC)cc1.
What is the InChIKey of N-[2-(4-methoxyphenoxy)ethyl]but-3-yn-2-amine?
The InChIKey is HYWZLZVHXMFJDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-4-11(2)14-9-10-16-13-7-5-12(15-3)6-8-13/h1,5-8,11,14H,9-10H2,2-3H3.
What are the key properties of N-[2-(4-methoxyphenoxy)ethyl]but-3-yn-2-amine?
N-[2-(4-methoxyphenoxy)ethyl]but-3-yn-2-amine has a molecular weight of 219.28 g/mol, XLogP of 1.69, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methoxyphenoxy)ethyl]but-3-yn-2-amine is sourced from PubChem (CID 114416566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).