2-[(4-bromo-2-chlorophenoxy)methyl]prop-2-en-1-amine

C10H11BrClNO — CID 103066434

IUPAC2-[(4-bromo-2-chlorophenoxy)methyl]prop-2-en-1-amine
SMILESC=C(CN)COc1ccc(Br)cc1Cl
InChIInChI=1S/C10H11BrClNO/c1-7(5-13)6-14-10-3-2-8(11)4-9(10)12/h2-4H,1,5-6,13H2
InChIKeyDUSCENQOFZIDAZ-UHFFFAOYSA-N
MW276.56 g/mol
LogP3.00
Rot. Bonds4

About 2-[(4-bromo-2-chlorophenoxy)methyl]prop-2-en-1-amine

2-[(4-bromo-2-chlorophenoxy)methyl]prop-2-en-1-amine (PubChem CID 103066434) has the molecular formula C10H11BrClNO and a molecular weight of 276.56 g/mol. Its IUPAC name is 2-[(4-bromo-2-chlorophenoxy)methyl]prop-2-en-1-amine.

Molecular Properties

Compound Name2-[(4-bromo-2-chlorophenoxy)methyl]prop-2-en-1-amine
PubChem CID103066434
Molecular FormulaC10H11BrClNO
Molecular Weight276.56 g/mol
Exact Mass274.97
IUPAC Name2-[(4-bromo-2-chlorophenoxy)methyl]prop-2-en-1-amine
SMILESC=C(CN)COc1ccc(Br)cc1Cl
InChIInChI=1S/C10H11BrClNO/c1-7(5-13)6-14-10-3-2-8(11)4-9(10)12/h2-4H,1,5-6,13H2
InChIKeyDUSCENQOFZIDAZ-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

2-[(2-chloro-5-methylphenoxy)methyl]prop-2-en-1-amine
CID 103066931
4-bromo-1-chloro-2-(2-methylidenebutoxy)benzene
CID 66043796
2-(4-bromo-2-chlorophenoxy)ethanol
CID 23090761
2-[(2,3-dichlorophenoxy)methyl]prop-2-en-1-amine
CID 103066836
2-(4-bromo-2-chlorophenoxy)-1-(2-chlorophenyl)ethanone
CID 60624979
[4-(4-bromo-2-chlorophenoxy)-3-chlorophenyl]methanamine
CID 63458084
[5-(4-bromo-2-chlorophenoxy)-2-pyridinyl]methanamine
CID 115487175
2-(4-bromo-2-chlorophenoxy)-1-(3-bromophenyl)ethanone
CID 7809726
(2S)-1-(4-bromo-2-chlorophenoxy)propan-2-ol
CID 106933022
2-[(2,4-dichlorophenoxy)methyl]prop-2-ene-1-thiol
CID 103073637
2-(4-bromo-2-chlorophenoxy)-N-cyanoacetamide
CID 79194704
2-(4-bromo-2-chlorophenoxy)-1-cyclopentylethanone
CID 115648637

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-2-chlorophenoxy)methyl]prop-2-en-1-amine?
The IUPAC name of 2-[(4-bromo-2-chlorophenoxy)methyl]prop-2-en-1-amine (CID 103066434) is 2-[(4-bromo-2-chlorophenoxy)methyl]prop-2-en-1-amine.
What is the SMILES notation for 2-[(4-bromo-2-chlorophenoxy)methyl]prop-2-en-1-amine?
The canonical SMILES for 2-[(4-bromo-2-chlorophenoxy)methyl]prop-2-en-1-amine is C=C(CN)COc1ccc(Br)cc1Cl.
What is the InChIKey of 2-[(4-bromo-2-chlorophenoxy)methyl]prop-2-en-1-amine?
The InChIKey is DUSCENQOFZIDAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrClNO/c1-7(5-13)6-14-10-3-2-8(11)4-9(10)12/h2-4H,1,5-6,13H2.
What are the key properties of 2-[(4-bromo-2-chlorophenoxy)methyl]prop-2-en-1-amine?
2-[(4-bromo-2-chlorophenoxy)methyl]prop-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 2-[(4-bromo-2-chlorophenoxy)methyl]prop-2-en-1-amine is sourced from PubChem (CID 103066434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).