1-[4-[(E)-3-chloro-2-methylprop-2-enoxy]-3-methylphenyl]ethanamine

C13H18ClNO — CID 106437114

IUPAC1-[4-[(E)-3-chloro-2-methylprop-2-enoxy]-3-methylphenyl]ethanamine
SMILESC/C(=C\Cl)COc1ccc(C(C)N)cc1C
InChIInChI=1S/C13H18ClNO/c1-9(7-14)8-16-13-5-4-12(11(3)15)6-10(13)2/h4-7,11H,8,15H2,1-3H3/b9-7+
InChIKeyCHUFDKXWDQEWBF-VQHVLOKHSA-N
MW239.75 g/mol
LogP3.54
Rot. Bonds4

About 1-[4-[(E)-3-chloro-2-methylprop-2-enoxy]-3-methylphenyl]ethanamine

1-[4-[(E)-3-chloro-2-methylprop-2-enoxy]-3-methylphenyl]ethanamine (PubChem CID 106437114) has the molecular formula C13H18ClNO and a molecular weight of 239.75 g/mol. Its IUPAC name is 1-[4-[(E)-3-chloro-2-methylprop-2-enoxy]-3-methylphenyl]ethanamine.

Molecular Properties

Compound Name1-[4-[(E)-3-chloro-2-methylprop-2-enoxy]-3-methylphenyl]ethanamine
PubChem CID106437114
Molecular FormulaC13H18ClNO
Molecular Weight239.75 g/mol
Exact Mass239.11
IUPAC Name1-[4-[(E)-3-chloro-2-methylprop-2-enoxy]-3-methylphenyl]ethanamine
SMILESC/C(=C\Cl)COc1ccc(C(C)N)cc1C
InChIInChI=1S/C13H18ClNO/c1-9(7-14)8-16-13-5-4-12(11(3)15)6-10(13)2/h4-7,11H,8,15H2,1-3H3/b9-7+
InChIKeyCHUFDKXWDQEWBF-VQHVLOKHSA-N
XLogP3.54
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.75
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1R)-1-[4-[(E)-3-chloro-2-methylprop-2-enoxy]-3-methylphenyl]ethanamine
CID 106437118
1-(4-ethoxy-3-methylphenyl)ethanamine
CID 15594750
(1S)-1-[3-methyl-4-(2-methylpropoxy)phenyl]ethanamine
CID 89490025
3-[(Z)-3-chloro-2-methylprop-2-enoxy]-4-methylaniline
CID 106436595
1-[4-(4-methoxybutoxy)-3-methylphenyl]ethanamine
CID 113436823
1-[2-[(E)-3-chloro-2-methylprop-2-enoxy]-5-fluorophenyl]propan-2-amine
CID 106439702
1-[[4-[(1S)-1-aminoethyl]-2-methylphenoxy]methyl]cyclopentan-1-ol
CID 113386912
1-[3-methyl-4-(2-methylpentoxy)phenyl]ethanamine
CID 113386781
1-[3-methyl-4-(2-propoxyethoxy)phenyl]ethanamine
CID 106450674
1-[4-[(2,4-dimethylphenyl)methoxy]-3-methylphenyl]ethanamine
CID 82092954
(1S)-1-[2-[(E)-3-chloro-2-methylprop-2-enoxy]-4-methylphenyl]ethanol
CID 106438849
1-[4-[(5-chloro-2-fluorophenyl)methoxy]-3-methylphenyl]ethanamine
CID 103046479

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(E)-3-chloro-2-methylprop-2-enoxy]-3-methylphenyl]ethanamine?
The IUPAC name of 1-[4-[(E)-3-chloro-2-methylprop-2-enoxy]-3-methylphenyl]ethanamine (CID 106437114) is 1-[4-[(E)-3-chloro-2-methylprop-2-enoxy]-3-methylphenyl]ethanamine.
What is the SMILES notation for 1-[4-[(E)-3-chloro-2-methylprop-2-enoxy]-3-methylphenyl]ethanamine?
The canonical SMILES for 1-[4-[(E)-3-chloro-2-methylprop-2-enoxy]-3-methylphenyl]ethanamine is C/C(=C\Cl)COc1ccc(C(C)N)cc1C.
What is the InChIKey of 1-[4-[(E)-3-chloro-2-methylprop-2-enoxy]-3-methylphenyl]ethanamine?
The InChIKey is CHUFDKXWDQEWBF-VQHVLOKHSA-N. The full InChI is InChI=1S/C13H18ClNO/c1-9(7-14)8-16-13-5-4-12(11(3)15)6-10(13)2/h4-7,11H,8,15H2,1-3H3/b9-7+.
What are the key properties of 1-[4-[(E)-3-chloro-2-methylprop-2-enoxy]-3-methylphenyl]ethanamine?
1-[4-[(E)-3-chloro-2-methylprop-2-enoxy]-3-methylphenyl]ethanamine has a molecular weight of 239.75 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(E)-3-chloro-2-methylprop-2-enoxy]-3-methylphenyl]ethanamine is sourced from PubChem (CID 106437114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).