1-(5-chloro-2-methoxyphenyl)-N-ethylbut-3-yn-1-amine

C13H16ClNO — CID 114977581

IUPAC1-(5-chloro-2-methoxyphenyl)-N-ethylbut-3-yn-1-amine
SMILESC#CCC(NCC)c1cc(Cl)ccc1OC
InChIInChI=1S/C13H16ClNO/c1-4-6-12(15-5-2)11-9-10(14)7-8-13(11)16-3/h1,7-9,12,15H,5-6H2,2-3H3
InChIKeyFUYPPTGLURKPEM-UHFFFAOYSA-N
MW237.73 g/mol
LogP3.02
Rot. Bonds5

About 1-(5-chloro-2-methoxyphenyl)-N-ethylbut-3-yn-1-amine

1-(5-chloro-2-methoxyphenyl)-N-ethylbut-3-yn-1-amine (PubChem CID 114977581) has the molecular formula C13H16ClNO and a molecular weight of 237.73 g/mol. Its IUPAC name is 1-(5-chloro-2-methoxyphenyl)-N-ethylbut-3-yn-1-amine.

Molecular Properties

Compound Name1-(5-chloro-2-methoxyphenyl)-N-ethylbut-3-yn-1-amine
PubChem CID114977581
Molecular FormulaC13H16ClNO
Molecular Weight237.73 g/mol
Exact Mass237.09
IUPAC Name1-(5-chloro-2-methoxyphenyl)-N-ethylbut-3-yn-1-amine
SMILESC#CCC(NCC)c1cc(Cl)ccc1OC
InChIInChI=1S/C13H16ClNO/c1-4-6-12(15-5-2)11-9-10(14)7-8-13(11)16-3/h1,7-9,12,15H,5-6H2,2-3H3
InChIKeyFUYPPTGLURKPEM-UHFFFAOYSA-N
XLogP3.02
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.73
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(5-chloro-2-methylphenyl)-N-ethylbut-3-yn-1-amine
CID 114977880
1-(5-chloro-2-methoxyphenyl)-N,3-diethylpentan-1-amine
CID 105028250
1-(4-chloro-2-methoxyphenyl)-N-ethylpent-4-yn-1-amine
CID 115859214
1-(5-chloro-2-methoxyphenyl)-4-ethoxy-N-ethylbutan-1-amine
CID 105140924
1-(5-chloro-2-methoxyphenyl)-N-ethylpent-4-en-1-amine
CID 104987543
1-(5-chloro-2-methoxyphenyl)-N-ethyl-3-methylhexan-1-amine
CID 115845507
1-(5-chloro-2-methoxyphenyl)-N-ethyl-2-(furan-3-yl)ethanamine
CID 105029989
1-(4-chloro-2-methoxyphenyl)-N-ethylprop-2-yn-1-amine
CID 104995481
N-ethyl-1-(2-fluoro-4-methoxyphenyl)but-3-yn-1-amine
CID 81304172
N-[(5-chloro-2-methoxyphenyl)-(2,6-dichlorophenyl)methyl]ethanamine
CID 104546028
1-(5-chloro-2-methoxyphenyl)-N-ethyl-2-methoxypropan-1-amine
CID 79616949
1-(5-chloro-2-methylphenyl)-N-propylbut-3-yn-1-amine
CID 114977026

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methoxyphenyl)-N-ethylbut-3-yn-1-amine?
The IUPAC name of 1-(5-chloro-2-methoxyphenyl)-N-ethylbut-3-yn-1-amine (CID 114977581) is 1-(5-chloro-2-methoxyphenyl)-N-ethylbut-3-yn-1-amine.
What is the SMILES notation for 1-(5-chloro-2-methoxyphenyl)-N-ethylbut-3-yn-1-amine?
The canonical SMILES for 1-(5-chloro-2-methoxyphenyl)-N-ethylbut-3-yn-1-amine is C#CCC(NCC)c1cc(Cl)ccc1OC.
What is the InChIKey of 1-(5-chloro-2-methoxyphenyl)-N-ethylbut-3-yn-1-amine?
The InChIKey is FUYPPTGLURKPEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO/c1-4-6-12(15-5-2)11-9-10(14)7-8-13(11)16-3/h1,7-9,12,15H,5-6H2,2-3H3.
What are the key properties of 1-(5-chloro-2-methoxyphenyl)-N-ethylbut-3-yn-1-amine?
1-(5-chloro-2-methoxyphenyl)-N-ethylbut-3-yn-1-amine has a molecular weight of 237.73 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methoxyphenyl)-N-ethylbut-3-yn-1-amine is sourced from PubChem (CID 114977581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).