(1S)-1-[5-bromo-2-(3-chloroprop-2-enoxy)phenyl]ethanamine

C11H13BrClNO — CID 78937109

IUPAC(1S)-1-[5-bromo-2-(3-chloroprop-2-enoxy)phenyl]ethanamine
SMILESC[C@H](N)c1cc(Br)ccc1OCC=CCl
InChIInChI=1S/C11H13BrClNO/c1-8(14)10-7-9(12)3-4-11(10)15-6-2-5-13/h2-5,7-8H,6,14H2,1H3/t8-/m0/s1
InChIKeyDFDPQWQHFXQNLI-QMMMGPOBSA-N
MW290.59 g/mol
LogP3.60
Rot. Bonds4

About (1S)-1-[5-bromo-2-(3-chloroprop-2-enoxy)phenyl]ethanamine

(1S)-1-[5-bromo-2-(3-chloroprop-2-enoxy)phenyl]ethanamine (PubChem CID 78937109) has the molecular formula C11H13BrClNO and a molecular weight of 290.59 g/mol. Its IUPAC name is (1S)-1-[5-bromo-2-(3-chloroprop-2-enoxy)phenyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-[5-bromo-2-(3-chloroprop-2-enoxy)phenyl]ethanamine
PubChem CID78937109
Molecular FormulaC11H13BrClNO
Molecular Weight290.59 g/mol
Exact Mass288.99
IUPAC Name(1S)-1-[5-bromo-2-(3-chloroprop-2-enoxy)phenyl]ethanamine
SMILESC[C@H](N)c1cc(Br)ccc1OCC=CCl
InChIInChI=1S/C11H13BrClNO/c1-8(14)10-7-9(12)3-4-11(10)15-6-2-5-13/h2-5,7-8H,6,14H2,1H3/t8-/m0/s1
InChIKeyDFDPQWQHFXQNLI-QMMMGPOBSA-N
XLogP3.60
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.59
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-1-[(E)-3-chloroprop-2-enoxy]-2-propan-2-ylbenzene
CID 115402053
(1R)-1-[4-bromo-2-[(E)-3-chloroprop-2-enoxy]phenyl]ethanamine
CID 102946834
1-[5-bromo-2-[(E)-3-chloroprop-2-enoxy]phenyl]propan-2-amine
CID 60907332
1-[5-bromo-2-(methoxymethoxy)phenyl]ethanamine
CID 65365311
(E)-4-(4-bromo-2-propan-2-ylphenoxy)but-2-ene-1-thiol
CID 115403064
[5-bromo-2-[(E)-3-chloroprop-2-enoxy]phenyl]methanamine
CID 60878117
(1R)-1-[5-bromo-2-(2-chloroprop-2-enoxy)phenyl]ethanamine
CID 63367642
(1R)-1-[5-bromo-2-(3-methoxypropoxy)phenyl]ethanamine
CID 63367943
1-(4-bromo-2-prop-2-enoxyphenyl)ethanamine
CID 102946292
(1R)-1-(5-bromo-2-hexoxyphenyl)ethanamine
CID 55220592
(1R)-1-[5-bromo-2-[2-(dimethylamino)ethoxy]phenyl]ethanamine
CID 63367823
(1S)-1-[5-bromo-2-(2,4-dimethylpentoxy)phenyl]ethanamine
CID 114200049

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[5-bromo-2-(3-chloroprop-2-enoxy)phenyl]ethanamine?
The IUPAC name of (1S)-1-[5-bromo-2-(3-chloroprop-2-enoxy)phenyl]ethanamine (CID 78937109) is (1S)-1-[5-bromo-2-(3-chloroprop-2-enoxy)phenyl]ethanamine.
What is the SMILES notation for (1S)-1-[5-bromo-2-(3-chloroprop-2-enoxy)phenyl]ethanamine?
The canonical SMILES for (1S)-1-[5-bromo-2-(3-chloroprop-2-enoxy)phenyl]ethanamine is C[C@H](N)c1cc(Br)ccc1OCC=CCl.
What is the InChIKey of (1S)-1-[5-bromo-2-(3-chloroprop-2-enoxy)phenyl]ethanamine?
The InChIKey is DFDPQWQHFXQNLI-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H13BrClNO/c1-8(14)10-7-9(12)3-4-11(10)15-6-2-5-13/h2-5,7-8H,6,14H2,1H3/t8-/m0/s1.
What are the key properties of (1S)-1-[5-bromo-2-(3-chloroprop-2-enoxy)phenyl]ethanamine?
(1S)-1-[5-bromo-2-(3-chloroprop-2-enoxy)phenyl]ethanamine has a molecular weight of 290.59 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[5-bromo-2-(3-chloroprop-2-enoxy)phenyl]ethanamine is sourced from PubChem (CID 78937109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).