(1S)-1-[4-bromo-2-[(E)-3-phenylprop-2-enoxy]phenyl]ethanamine

C17H18BrNO — CID 102947278

IUPAC(1S)-1-[4-bromo-2-[(E)-3-phenylprop-2-enoxy]phenyl]ethanamine
SMILESC[C@H](N)c1ccc(Br)cc1OC/C=C/c1ccccc1
InChIInChI=1S/C17H18BrNO/c1-13(19)16-10-9-15(18)12-17(16)20-11-5-8-14-6-3-2-4-7-14/h2-10,12-13H,11,19H2,1H3/b8-5+/t13-/m0/s1
InChIKeyHWAXQVCCWXTCPN-LJLILKBBSA-N
MW332.24 g/mol
LogP4.56
Rot. Bonds5

About (1S)-1-[4-bromo-2-[(E)-3-phenylprop-2-enoxy]phenyl]ethanamine

(1S)-1-[4-bromo-2-[(E)-3-phenylprop-2-enoxy]phenyl]ethanamine (PubChem CID 102947278) has the molecular formula C17H18BrNO and a molecular weight of 332.24 g/mol. Its IUPAC name is (1S)-1-[4-bromo-2-[(E)-3-phenylprop-2-enoxy]phenyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-[4-bromo-2-[(E)-3-phenylprop-2-enoxy]phenyl]ethanamine
PubChem CID102947278
Molecular FormulaC17H18BrNO
Molecular Weight332.24 g/mol
Exact Mass331.06
IUPAC Name(1S)-1-[4-bromo-2-[(E)-3-phenylprop-2-enoxy]phenyl]ethanamine
SMILESC[C@H](N)c1ccc(Br)cc1OC/C=C/c1ccccc1
InChIInChI=1S/C17H18BrNO/c1-13(19)16-10-9-15(18)12-17(16)20-11-5-8-14-6-3-2-4-7-14/h2-10,12-13H,11,19H2,1H3/b8-5+/t13-/m0/s1
InChIKeyHWAXQVCCWXTCPN-LJLILKBBSA-N
XLogP4.56
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.24
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1S)-1-[4-bromo-2-[(E)-3-phenylprop-2-enoxy]phenyl]ethanol
CID 102949116
(1S)-1-[2-(3-phenylprop-2-enoxy)phenyl]ethanamine
CID 78936519
(1R)-1-[4-bromo-2-[(E)-3-chloroprop-2-enoxy]phenyl]ethanamine
CID 102946834
1-(4-bromo-2-prop-2-enoxyphenyl)ethanamine
CID 102946292
(1S)-1-[5-methyl-2-(3-phenylprop-2-enoxy)phenyl]ethanamine
CID 78936353
2-[2-[(1S)-1-aminoethyl]-5-bromophenoxy]-1-phenylethanol
CID 102947238
(1R)-1-[4-bromo-2-(3-phenoxypropoxy)phenyl]ethanamine
CID 102946886
(1S)-1-[4-bromo-2-(3-phenylpropoxy)phenyl]ethanamine
CID 102947124
1-[4-bromo-2-(3-phenylpropoxy)phenyl]ethanamine
CID 82975806
(1R)-1-[4-bromo-2-[(2-bromophenyl)methoxy]phenyl]ethanamine
CID 102946671
1-[4-bromo-2-(2-fluoroethoxy)phenyl]ethanamine
CID 102946431
1-[4-bromo-2-(2,2-difluoro-2-phenylethoxy)phenyl]ethanamine
CID 102946387

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[4-bromo-2-[(E)-3-phenylprop-2-enoxy]phenyl]ethanamine?
The IUPAC name of (1S)-1-[4-bromo-2-[(E)-3-phenylprop-2-enoxy]phenyl]ethanamine (CID 102947278) is (1S)-1-[4-bromo-2-[(E)-3-phenylprop-2-enoxy]phenyl]ethanamine.
What is the SMILES notation for (1S)-1-[4-bromo-2-[(E)-3-phenylprop-2-enoxy]phenyl]ethanamine?
The canonical SMILES for (1S)-1-[4-bromo-2-[(E)-3-phenylprop-2-enoxy]phenyl]ethanamine is C[C@H](N)c1ccc(Br)cc1OC/C=C/c1ccccc1.
What is the InChIKey of (1S)-1-[4-bromo-2-[(E)-3-phenylprop-2-enoxy]phenyl]ethanamine?
The InChIKey is HWAXQVCCWXTCPN-LJLILKBBSA-N. The full InChI is InChI=1S/C17H18BrNO/c1-13(19)16-10-9-15(18)12-17(16)20-11-5-8-14-6-3-2-4-7-14/h2-10,12-13H,11,19H2,1H3/b8-5+/t13-/m0/s1.
What are the key properties of (1S)-1-[4-bromo-2-[(E)-3-phenylprop-2-enoxy]phenyl]ethanamine?
(1S)-1-[4-bromo-2-[(E)-3-phenylprop-2-enoxy]phenyl]ethanamine has a molecular weight of 332.24 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[4-bromo-2-[(E)-3-phenylprop-2-enoxy]phenyl]ethanamine is sourced from PubChem (CID 102947278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).