(1S)-1-[4-(2-chloroprop-2-enoxy)-3-methoxyphenyl]ethanamine

C12H16ClNO2 — CID 78936706

IUPAC(1S)-1-[4-(2-chloroprop-2-enoxy)-3-methoxyphenyl]ethanamine
SMILESC=C(Cl)COc1ccc([C@H](C)N)cc1OC
InChIInChI=1S/C12H16ClNO2/c1-8(13)7-16-11-5-4-10(9(2)14)6-12(11)15-3/h4-6,9H,1,7,14H2,2-3H3/t9-/m0/s1
InChIKeyOQLXIZCSKLTSGK-VIFPVBQESA-N
MW241.72 g/mol
LogP2.85
Rot. Bonds5

About (1S)-1-[4-(2-chloroprop-2-enoxy)-3-methoxyphenyl]ethanamine

(1S)-1-[4-(2-chloroprop-2-enoxy)-3-methoxyphenyl]ethanamine (PubChem CID 78936706) has the molecular formula C12H16ClNO2 and a molecular weight of 241.72 g/mol. Its IUPAC name is (1S)-1-[4-(2-chloroprop-2-enoxy)-3-methoxyphenyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-[4-(2-chloroprop-2-enoxy)-3-methoxyphenyl]ethanamine
PubChem CID78936706
Molecular FormulaC12H16ClNO2
Molecular Weight241.72 g/mol
Exact Mass241.09
IUPAC Name(1S)-1-[4-(2-chloroprop-2-enoxy)-3-methoxyphenyl]ethanamine
SMILESC=C(Cl)COc1ccc([C@H](C)N)cc1OC
InChIInChI=1S/C12H16ClNO2/c1-8(13)7-16-11-5-4-10(9(2)14)6-12(11)15-3/h4-6,9H,1,7,14H2,2-3H3/t9-/m0/s1
InChIKeyOQLXIZCSKLTSGK-VIFPVBQESA-N
XLogP2.85
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.72
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1R)-1-[4-(2-chloroprop-2-enoxy)-3-methoxyphenyl]ethanol
CID 78931308
1-[3-methoxy-4-(2-methylprop-2-enoxy)phenyl]ethanamine
CID 60880342
1-[4-(1-aminoethyl)-2-methoxyphenoxy]-2-methylpropan-2-ol
CID 60879775
1-[3-methoxy-4-(2-methylpropoxy)phenyl]ethanamine
CID 16788840
2-[4-[(1R)-1-aminoethyl]-2-methoxyphenoxy]-N-ethylacetamide
CID 30120639
2-[4-[(1S)-1-aminoethyl]-2-methoxyphenoxy]-N-carbamoylacetamide
CID 30114776
2-[4-(1-aminoethyl)-2-methoxyphenoxy]-N-(2-methylpropyl)acetamide
CID 16783572
(1R)-1-[4-(2-fluoroethoxy)-3-methoxyphenyl]ethanamine
CID 80699992
1-[4-(2,2-difluoroethoxy)-3-methoxyphenyl]ethanamine
CID 50896740
(1S)-1-[4-(2,2-difluoroethoxy)-3-methoxyphenyl]ethanamine
CID 78932669
3-[4-[(1S)-1-aminoethyl]-2-methoxyphenoxy]-2,2-dimethylpropanoic acid
CID 79629501
1-[3-methoxy-4-(2-methylprop-2-enoxy)phenyl]ethanol
CID 43503877

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[4-(2-chloroprop-2-enoxy)-3-methoxyphenyl]ethanamine?
The IUPAC name of (1S)-1-[4-(2-chloroprop-2-enoxy)-3-methoxyphenyl]ethanamine (CID 78936706) is (1S)-1-[4-(2-chloroprop-2-enoxy)-3-methoxyphenyl]ethanamine.
What is the SMILES notation for (1S)-1-[4-(2-chloroprop-2-enoxy)-3-methoxyphenyl]ethanamine?
The canonical SMILES for (1S)-1-[4-(2-chloroprop-2-enoxy)-3-methoxyphenyl]ethanamine is C=C(Cl)COc1ccc([C@H](C)N)cc1OC.
What is the InChIKey of (1S)-1-[4-(2-chloroprop-2-enoxy)-3-methoxyphenyl]ethanamine?
The InChIKey is OQLXIZCSKLTSGK-VIFPVBQESA-N. The full InChI is InChI=1S/C12H16ClNO2/c1-8(13)7-16-11-5-4-10(9(2)14)6-12(11)15-3/h4-6,9H,1,7,14H2,2-3H3/t9-/m0/s1.
What are the key properties of (1S)-1-[4-(2-chloroprop-2-enoxy)-3-methoxyphenyl]ethanamine?
(1S)-1-[4-(2-chloroprop-2-enoxy)-3-methoxyphenyl]ethanamine has a molecular weight of 241.72 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[4-(2-chloroprop-2-enoxy)-3-methoxyphenyl]ethanamine is sourced from PubChem (CID 78936706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).