1-(4-chloro-2-methoxyphenyl)-N-ethyl-3-methylbut-2-en-1-amine

C14H20ClNO — CID 105004549

IUPAC1-(4-chloro-2-methoxyphenyl)-N-ethyl-3-methylbut-2-en-1-amine
SMILESCCNC(C=C(C)C)c1ccc(Cl)cc1OC
InChIInChI=1S/C14H20ClNO/c1-5-16-13(8-10(2)3)12-7-6-11(15)9-14(12)17-4/h6-9,13,16H,5H2,1-4H3
InChIKeyHTIWXQBEHPHDGL-UHFFFAOYSA-N
MW253.77 g/mol
LogP3.97
Rot. Bonds5

About 1-(4-chloro-2-methoxyphenyl)-N-ethyl-3-methylbut-2-en-1-amine

1-(4-chloro-2-methoxyphenyl)-N-ethyl-3-methylbut-2-en-1-amine (PubChem CID 105004549) has the molecular formula C14H20ClNO and a molecular weight of 253.77 g/mol. Its IUPAC name is 1-(4-chloro-2-methoxyphenyl)-N-ethyl-3-methylbut-2-en-1-amine.

Molecular Properties

Compound Name1-(4-chloro-2-methoxyphenyl)-N-ethyl-3-methylbut-2-en-1-amine
PubChem CID105004549
Molecular FormulaC14H20ClNO
Molecular Weight253.77 g/mol
Exact Mass253.12
IUPAC Name1-(4-chloro-2-methoxyphenyl)-N-ethyl-3-methylbut-2-en-1-amine
SMILESCCNC(C=C(C)C)c1ccc(Cl)cc1OC
InChIInChI=1S/C14H20ClNO/c1-5-16-13(8-10(2)3)12-7-6-11(15)9-14(12)17-4/h6-9,13,16H,5H2,1-4H3
InChIKeyHTIWXQBEHPHDGL-UHFFFAOYSA-N
XLogP3.97
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.77
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chloro-2-methoxyphenyl)-N-ethylprop-2-yn-1-amine
CID 104995481
1-(4-chloro-2-methoxyphenyl)propan-1-ol
CID 115787726
1-(4-chloro-2-methoxyphenyl)-N-methylprop-2-en-1-amine
CID 105000664
1-(4-chloro-2-methoxyphenyl)-N-ethylpent-4-yn-1-amine
CID 115859214
1-(2,4-dimethoxyphenyl)-N,3-dimethylbut-2-en-1-amine
CID 105004391
(1R)-1-(4-chloro-2-methoxyphenyl)butan-1-ol
CID 106820012
1-(4-chloro-2-methoxyphenyl)-2-ethyl-N-methylbutan-1-amine
CID 105013762
N-[(4-bromo-2-methoxyphenyl)-(4-chlorophenyl)methyl]ethanamine
CID 115368913
1-(4-chloro-2-methoxyphenyl)-2-phenylethanol
CID 63017540
1-(4-chloro-2-methoxyphenyl)-N-ethyl-2-(1-ethylpyrazol-4-yl)ethanamine
CID 115822270
1-(4-chloro-2-methoxyphenyl)-2-methylprop-2-en-1-amine
CID 105005589
N-[(5-chloro-2-methoxyphenyl)-(2,6-dichlorophenyl)methyl]ethanamine
CID 104546028

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-methoxyphenyl)-N-ethyl-3-methylbut-2-en-1-amine?
The IUPAC name of 1-(4-chloro-2-methoxyphenyl)-N-ethyl-3-methylbut-2-en-1-amine (CID 105004549) is 1-(4-chloro-2-methoxyphenyl)-N-ethyl-3-methylbut-2-en-1-amine.
What is the SMILES notation for 1-(4-chloro-2-methoxyphenyl)-N-ethyl-3-methylbut-2-en-1-amine?
The canonical SMILES for 1-(4-chloro-2-methoxyphenyl)-N-ethyl-3-methylbut-2-en-1-amine is CCNC(C=C(C)C)c1ccc(Cl)cc1OC.
What is the InChIKey of 1-(4-chloro-2-methoxyphenyl)-N-ethyl-3-methylbut-2-en-1-amine?
The InChIKey is HTIWXQBEHPHDGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO/c1-5-16-13(8-10(2)3)12-7-6-11(15)9-14(12)17-4/h6-9,13,16H,5H2,1-4H3.
What are the key properties of 1-(4-chloro-2-methoxyphenyl)-N-ethyl-3-methylbut-2-en-1-amine?
1-(4-chloro-2-methoxyphenyl)-N-ethyl-3-methylbut-2-en-1-amine has a molecular weight of 253.77 g/mol, XLogP of 3.97, 5 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-ethyl-3-methylbut-2-en-1-amine is sourced from PubChem (CID 105004549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).