4-(5-bromo-2-chlorophenoxy)but-2-en-1-amine

C10H11BrClNO — CID 77110626

IUPAC4-(5-bromo-2-chlorophenoxy)but-2-en-1-amine
SMILESNCC=CCOc1cc(Br)ccc1Cl
InChIInChI=1S/C10H11BrClNO/c11-8-3-4-9(12)10(7-8)14-6-2-1-5-13/h1-4,7H,5-6,13H2
InChIKeyAFXUSHJYQUFQPO-UHFFFAOYSA-N
MW276.56 g/mol
LogP3.00
Rot. Bonds4

About 4-(5-bromo-2-chlorophenoxy)but-2-en-1-amine

4-(5-bromo-2-chlorophenoxy)but-2-en-1-amine (PubChem CID 77110626) has the molecular formula C10H11BrClNO and a molecular weight of 276.56 g/mol. Its IUPAC name is 4-(5-bromo-2-chlorophenoxy)but-2-en-1-amine.

Molecular Properties

Compound Name4-(5-bromo-2-chlorophenoxy)but-2-en-1-amine
PubChem CID77110626
Molecular FormulaC10H11BrClNO
Molecular Weight276.56 g/mol
Exact Mass274.97
IUPAC Name4-(5-bromo-2-chlorophenoxy)but-2-en-1-amine
SMILESNCC=CCOc1cc(Br)ccc1Cl
InChIInChI=1S/C10H11BrClNO/c11-8-3-4-9(12)10(7-8)14-6-2-1-5-13/h1-4,7H,5-6,13H2
InChIKeyAFXUSHJYQUFQPO-UHFFFAOYSA-N
XLogP3.00
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.56
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(E)-4-(5-bromo-2,3-difluorophenoxy)but-2-en-1-amine
CID 107099666
4-chloro-3-[(E)-3-chloroprop-2-enoxy]aniline
CID 107899501
4-bromo-1-chloro-2-(2,3-dichloroprop-2-enoxy)benzene
CID 79167187
[5-bromo-2-[(E)-3-chloroprop-2-enoxy]phenyl]methanamine
CID 60878117
4-bromo-1-chloro-2-[(Z)-3-chloro-2-methylprop-2-enoxy]benzene
CID 106438538
(E)-4-(2-chloro-4-nitrophenoxy)but-2-en-1-amine
CID 66046792
4-bromo-2-[2-(bromomethyl)-3-methylbutoxy]-1-chlorobenzene
CID 65011888
1-(5-bromo-2-chlorophenoxy)-3-methoxypropan-2-one
CID 107508163
3-(5-bromo-2-chlorophenoxy)-N,N-dimethylpropan-1-amine
CID 114525429
4-(4-chlorophenoxy)but-2-en-1-amine
CID 77110764
4-bromo-1-chloro-2-(4,4,4-trifluorobutoxy)benzene
CID 115514016
4-bromo-1-chloro-2-(2-propoxyethoxy)benzene
CID 106452990

Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-2-chlorophenoxy)but-2-en-1-amine?
The IUPAC name of 4-(5-bromo-2-chlorophenoxy)but-2-en-1-amine (CID 77110626) is 4-(5-bromo-2-chlorophenoxy)but-2-en-1-amine.
What is the SMILES notation for 4-(5-bromo-2-chlorophenoxy)but-2-en-1-amine?
The canonical SMILES for 4-(5-bromo-2-chlorophenoxy)but-2-en-1-amine is NCC=CCOc1cc(Br)ccc1Cl.
What is the InChIKey of 4-(5-bromo-2-chlorophenoxy)but-2-en-1-amine?
The InChIKey is AFXUSHJYQUFQPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrClNO/c11-8-3-4-9(12)10(7-8)14-6-2-1-5-13/h1-4,7H,5-6,13H2.
What are the key properties of 4-(5-bromo-2-chlorophenoxy)but-2-en-1-amine?
4-(5-bromo-2-chlorophenoxy)but-2-en-1-amine has a molecular weight of 276.56 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-2-chlorophenoxy)but-2-en-1-amine is sourced from PubChem (CID 77110626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).