1-(4-chloro-2-methoxyphenyl)-N-ethylprop-2-yn-1-amine

C12H14ClNO — CID 104995481

IUPAC1-(4-chloro-2-methoxyphenyl)-N-ethylprop-2-yn-1-amine
SMILESC#CC(NCC)c1ccc(Cl)cc1OC
InChIInChI=1S/C12H14ClNO/c1-4-11(14-5-2)10-7-6-9(13)8-12(10)15-3/h1,6-8,11,14H,5H2,2-3H3
InChIKeyFXVHMPWBTLXTMK-UHFFFAOYSA-N
MW223.70 g/mol
LogP2.63
Rot. Bonds4

About 1-(4-chloro-2-methoxyphenyl)-N-ethylprop-2-yn-1-amine

1-(4-chloro-2-methoxyphenyl)-N-ethylprop-2-yn-1-amine (PubChem CID 104995481) has the molecular formula C12H14ClNO and a molecular weight of 223.70 g/mol. Its IUPAC name is 1-(4-chloro-2-methoxyphenyl)-N-ethylprop-2-yn-1-amine.

Molecular Properties

Compound Name1-(4-chloro-2-methoxyphenyl)-N-ethylprop-2-yn-1-amine
PubChem CID104995481
Molecular FormulaC12H14ClNO
Molecular Weight223.70 g/mol
Exact Mass223.08
IUPAC Name1-(4-chloro-2-methoxyphenyl)-N-ethylprop-2-yn-1-amine
SMILESC#CC(NCC)c1ccc(Cl)cc1OC
InChIInChI=1S/C12H14ClNO/c1-4-11(14-5-2)10-7-6-9(13)8-12(10)15-3/h1,6-8,11,14H,5H2,2-3H3
InChIKeyFXVHMPWBTLXTMK-UHFFFAOYSA-N
XLogP2.63
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.70
LogP ≤ 52.63
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-(4-chloro-2-methoxyphenyl)-N-ethylpent-4-yn-1-amine
CID 115859214
1-(5-chloro-2-methoxyphenyl)-N-ethylbut-3-yn-1-amine
CID 114977581
1-(4-chloro-2-methoxyphenyl)-N-ethyl-3-methylbut-2-en-1-amine
CID 105004549
1-(2-methoxy-4-methylphenyl)-N-propylprop-2-yn-1-amine
CID 106792543
1-(4-chloro-2-methoxyphenyl)propan-1-ol
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1-(4-chloro-2-methoxyphenyl)-2-ethyl-N-methylbutan-1-amine
CID 105013762
(1R)-1-(4-chloro-2-methoxyphenyl)butan-1-ol
CID 106820012
N-[(5-chloro-2-methoxyphenyl)-(2,6-dichlorophenyl)methyl]ethanamine
CID 104546028
N-[(4-chloro-2-fluorophenyl)-(2-methoxyphenyl)methyl]ethanamine
CID 63081777
1-(4-chloro-2-methoxyphenyl)-N,2-dimethylpropan-1-amine
CID 114978300
N-[(4-bromo-2-methoxyphenyl)-(4-chlorophenyl)methyl]ethanamine
CID 115368913
N-[(4-chloro-2-fluorophenyl)-(4-fluoro-3-methoxyphenyl)methyl]ethanamine
CID 105022572

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-methoxyphenyl)-N-ethylprop-2-yn-1-amine?
The IUPAC name of 1-(4-chloro-2-methoxyphenyl)-N-ethylprop-2-yn-1-amine (CID 104995481) is 1-(4-chloro-2-methoxyphenyl)-N-ethylprop-2-yn-1-amine.
What is the SMILES notation for 1-(4-chloro-2-methoxyphenyl)-N-ethylprop-2-yn-1-amine?
The canonical SMILES for 1-(4-chloro-2-methoxyphenyl)-N-ethylprop-2-yn-1-amine is C#CC(NCC)c1ccc(Cl)cc1OC.
What is the InChIKey of 1-(4-chloro-2-methoxyphenyl)-N-ethylprop-2-yn-1-amine?
The InChIKey is FXVHMPWBTLXTMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO/c1-4-11(14-5-2)10-7-6-9(13)8-12(10)15-3/h1,6-8,11,14H,5H2,2-3H3.
What are the key properties of 1-(4-chloro-2-methoxyphenyl)-N-ethylprop-2-yn-1-amine?
1-(4-chloro-2-methoxyphenyl)-N-ethylprop-2-yn-1-amine has a molecular weight of 223.70 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-methoxyphenyl)-N-ethylprop-2-yn-1-amine is sourced from PubChem (CID 104995481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).