1-[5-chloro-2-(3-methylbut-3-enoxy)phenyl]ethanamine

C13H18ClNO — CID 114471550

IUPAC1-[5-chloro-2-(3-methylbut-3-enoxy)phenyl]ethanamine
SMILESC=C(C)CCOc1ccc(Cl)cc1C(C)N
InChIInChI=1S/C13H18ClNO/c1-9(2)6-7-16-13-5-4-11(14)8-12(13)10(3)15/h4-5,8,10H,1,6-7,15H2,2-3H3
InChIKeyQSWHWCSSAJNWLB-UHFFFAOYSA-N
MW239.75 g/mol
LogP3.70
Rot. Bonds5

About 1-[5-chloro-2-(3-methylbut-3-enoxy)phenyl]ethanamine

1-[5-chloro-2-(3-methylbut-3-enoxy)phenyl]ethanamine (PubChem CID 114471550) has the molecular formula C13H18ClNO and a molecular weight of 239.75 g/mol. Its IUPAC name is 1-[5-chloro-2-(3-methylbut-3-enoxy)phenyl]ethanamine.

Molecular Properties

Compound Name1-[5-chloro-2-(3-methylbut-3-enoxy)phenyl]ethanamine
PubChem CID114471550
Molecular FormulaC13H18ClNO
Molecular Weight239.75 g/mol
Exact Mass239.11
IUPAC Name1-[5-chloro-2-(3-methylbut-3-enoxy)phenyl]ethanamine
SMILESC=C(C)CCOc1ccc(Cl)cc1C(C)N
InChIInChI=1S/C13H18ClNO/c1-9(2)6-7-16-13-5-4-11(14)8-12(13)10(3)15/h4-5,8,10H,1,6-7,15H2,2-3H3
InChIKeyQSWHWCSSAJNWLB-UHFFFAOYSA-N
XLogP3.70
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.75
LogP ≤ 53.70
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

(1S)-1-[5-chloro-2-(3-methylbut-3-enoxy)phenyl]ethanol
CID 104929578
1-[5-methyl-2-(3-methylbut-3-enoxy)phenyl]ethanamine
CID 114471489
1-[5-chloro-2-(3-methylbut-3-enoxy)phenyl]-N-methylethanamine
CID 114471551
6-[2-[(1R)-1-aminoethyl]-4-chlorophenoxy]hexan-1-ol
CID 107702669
5-[2-[(1S)-1-aminoethyl]-4-chlorophenoxy]pentan-1-ol
CID 55189555
(1R)-1-(2-butoxy-5-chlorophenyl)ethanamine
CID 63366602
1-[5-chloro-2-(2-methylidenebutoxy)phenyl]ethanamine
CID 66044710
(1R)-1-(5-chloro-2-hexoxyphenyl)ethanamine
CID 78932904
1-[5-chloro-2-(3-phenylpropoxy)phenyl]ethanamine
CID 62074214
(1S)-1-(5-chloro-2-prop-2-enoxyphenyl)ethanamine
CID 78933106
(1R)-1-[3-fluoro-4-(3-methylbut-3-enoxy)phenyl]ethanamine
CID 104929522
1-[3-fluoro-4-(3-methylbut-3-enoxy)phenyl]ethanamine
CID 114471761

Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-2-(3-methylbut-3-enoxy)phenyl]ethanamine?
The IUPAC name of 1-[5-chloro-2-(3-methylbut-3-enoxy)phenyl]ethanamine (CID 114471550) is 1-[5-chloro-2-(3-methylbut-3-enoxy)phenyl]ethanamine.
What is the SMILES notation for 1-[5-chloro-2-(3-methylbut-3-enoxy)phenyl]ethanamine?
The canonical SMILES for 1-[5-chloro-2-(3-methylbut-3-enoxy)phenyl]ethanamine is C=C(C)CCOc1ccc(Cl)cc1C(C)N.
What is the InChIKey of 1-[5-chloro-2-(3-methylbut-3-enoxy)phenyl]ethanamine?
The InChIKey is QSWHWCSSAJNWLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO/c1-9(2)6-7-16-13-5-4-11(14)8-12(13)10(3)15/h4-5,8,10H,1,6-7,15H2,2-3H3.
What are the key properties of 1-[5-chloro-2-(3-methylbut-3-enoxy)phenyl]ethanamine?
1-[5-chloro-2-(3-methylbut-3-enoxy)phenyl]ethanamine has a molecular weight of 239.75 g/mol, XLogP of 3.70, 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-(3-methylbut-3-enoxy)phenyl]ethanamine is sourced from PubChem (CID 114471550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).