1-[5-bromo-2-[(E)-3-chloroprop-2-enoxy]phenyl]propan-2-amine

C12H15BrClNO — CID 60907332

IUPAC1-[5-bromo-2-[(E)-3-chloroprop-2-enoxy]phenyl]propan-2-amine
SMILESCC(N)Cc1cc(Br)ccc1OC/C=C/Cl
InChIInChI=1S/C12H15BrClNO/c1-9(15)7-10-8-11(13)3-4-12(10)16-6-2-5-14/h2-5,8-9H,6-7,15H2,1H3/b5-2+
InChIKeyZFWOCCZFXIJSDE-GORDUTHDSA-N
MW304.62 g/mol
LogP3.47
Rot. Bonds5

About 1-[5-bromo-2-[(E)-3-chloroprop-2-enoxy]phenyl]propan-2-amine

1-[5-bromo-2-[(E)-3-chloroprop-2-enoxy]phenyl]propan-2-amine (PubChem CID 60907332) has the molecular formula C12H15BrClNO and a molecular weight of 304.62 g/mol. Its IUPAC name is 1-[5-bromo-2-[(E)-3-chloroprop-2-enoxy]phenyl]propan-2-amine.

Molecular Properties

Compound Name1-[5-bromo-2-[(E)-3-chloroprop-2-enoxy]phenyl]propan-2-amine
PubChem CID60907332
Molecular FormulaC12H15BrClNO
Molecular Weight304.62 g/mol
Exact Mass303.00
IUPAC Name1-[5-bromo-2-[(E)-3-chloroprop-2-enoxy]phenyl]propan-2-amine
SMILESCC(N)Cc1cc(Br)ccc1OC/C=C/Cl
InChIInChI=1S/C12H15BrClNO/c1-9(15)7-10-8-11(13)3-4-12(10)16-6-2-5-14/h2-5,8-9H,6-7,15H2,1H3/b5-2+
InChIKeyZFWOCCZFXIJSDE-GORDUTHDSA-N
XLogP3.47
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.62
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(5-bromo-2-prop-2-enoxyphenyl)propan-2-amine
CID 60907452
[5-bromo-2-[(E)-3-chloroprop-2-enoxy]phenyl]methanamine
CID 60878117
(1S)-1-[5-bromo-2-(3-chloroprop-2-enoxy)phenyl]ethanamine
CID 78937109
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-methoxyphenyl)propan-2-amine
CID 43141128
N-[[5-bromo-2-(3-chloroprop-2-enoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 76983199
1-[2-(3-chloroprop-2-enoxy)-4-methoxyphenyl]propan-2-amine
CID 61269127
1-(5-bromo-2-prop-2-ynoxyphenyl)propan-2-amine
CID 60907451
1-[5-bromo-2-(ethoxymethoxy)phenyl]propan-2-amine
CID 65369215
1-[5-bromo-2-[(5-bromo-2-fluorophenyl)methoxy]phenyl]propan-2-amine
CID 63421430
1-(5-bromo-2-octoxyphenyl)propan-2-amine
CID 63421163

Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-2-[(E)-3-chloroprop-2-enoxy]phenyl]propan-2-amine?
The IUPAC name of 1-[5-bromo-2-[(E)-3-chloroprop-2-enoxy]phenyl]propan-2-amine (CID 60907332) is 1-[5-bromo-2-[(E)-3-chloroprop-2-enoxy]phenyl]propan-2-amine.
What is the SMILES notation for 1-[5-bromo-2-[(E)-3-chloroprop-2-enoxy]phenyl]propan-2-amine?
The canonical SMILES for 1-[5-bromo-2-[(E)-3-chloroprop-2-enoxy]phenyl]propan-2-amine is CC(N)Cc1cc(Br)ccc1OC/C=C/Cl.
What is the InChIKey of 1-[5-bromo-2-[(E)-3-chloroprop-2-enoxy]phenyl]propan-2-amine?
The InChIKey is ZFWOCCZFXIJSDE-GORDUTHDSA-N. The full InChI is InChI=1S/C12H15BrClNO/c1-9(15)7-10-8-11(13)3-4-12(10)16-6-2-5-14/h2-5,8-9H,6-7,15H2,1H3/b5-2+.
What are the key properties of 1-[5-bromo-2-[(E)-3-chloroprop-2-enoxy]phenyl]propan-2-amine?
1-[5-bromo-2-[(E)-3-chloroprop-2-enoxy]phenyl]propan-2-amine has a molecular weight of 304.62 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-2-[(E)-3-chloroprop-2-enoxy]phenyl]propan-2-amine is sourced from PubChem (CID 60907332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).