N-[2-(2-bromo-4-chloro-6-methylphenoxy)ethyl]prop-2-en-1-amine;hydrochloride

C12H16BrCl2NO — CID 2994493

IUPACN-[2-(2-bromo-4-chloro-6-methylphenoxy)ethyl]prop-2-en-1-amine;hydrochloride
SMILESC=CCNCCOc1c(C)cc(Cl)cc1Br.Cl
InChIInChI=1S/C12H15BrClNO.ClH/c1-3-4-15-5-6-16-12-9(2)7-10(14)8-11(12)13;/h3,7-8,15H,1,4-6H2,2H3;1H
InChIKeyZJUKEBFYWRIGMY-UHFFFAOYSA-N
MW341.08 g/mol
LogP3.99
Rot. Bonds6

About N-[2-(2-bromo-4-chloro-6-methylphenoxy)ethyl]prop-2-en-1-amine;hydrochloride

N-[2-(2-bromo-4-chloro-6-methylphenoxy)ethyl]prop-2-en-1-amine;hydrochloride (PubChem CID 2994493) has the molecular formula C12H16BrCl2NO and a molecular weight of 341.08 g/mol. Its IUPAC name is N-[2-(2-bromo-4-chloro-6-methylphenoxy)ethyl]prop-2-en-1-amine;hydrochloride.

Molecular Properties

Compound NameN-[2-(2-bromo-4-chloro-6-methylphenoxy)ethyl]prop-2-en-1-amine;hydrochloride
PubChem CID2994493
Molecular FormulaC12H16BrCl2NO
Molecular Weight341.08 g/mol
Exact Mass338.98
IUPAC NameN-[2-(2-bromo-4-chloro-6-methylphenoxy)ethyl]prop-2-en-1-amine;hydrochloride
SMILESC=CCNCCOc1c(C)cc(Cl)cc1Br.Cl
InChIInChI=1S/C12H15BrClNO.ClH/c1-3-4-15-5-6-16-12-9(2)7-10(14)8-11(12)13;/h3,7-8,15H,1,4-6H2,2H3;1H
InChIKeyZJUKEBFYWRIGMY-UHFFFAOYSA-N
XLogP3.99
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.08
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-bromo-4-chloro-6-methylphenoxy)ethyl]prop-2-en-1-amine;hydrochloride?
The IUPAC name of N-[2-(2-bromo-4-chloro-6-methylphenoxy)ethyl]prop-2-en-1-amine;hydrochloride (CID 2994493) is N-[2-(2-bromo-4-chloro-6-methylphenoxy)ethyl]prop-2-en-1-amine;hydrochloride.
What is the SMILES notation for N-[2-(2-bromo-4-chloro-6-methylphenoxy)ethyl]prop-2-en-1-amine;hydrochloride?
The canonical SMILES for N-[2-(2-bromo-4-chloro-6-methylphenoxy)ethyl]prop-2-en-1-amine;hydrochloride is C=CCNCCOc1c(C)cc(Cl)cc1Br.Cl.
What is the InChIKey of N-[2-(2-bromo-4-chloro-6-methylphenoxy)ethyl]prop-2-en-1-amine;hydrochloride?
The InChIKey is ZJUKEBFYWRIGMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrClNO.ClH/c1-3-4-15-5-6-16-12-9(2)7-10(14)8-11(12)13;/h3,7-8,15H,1,4-6H2,2H3;1H.
What are the key properties of N-[2-(2-bromo-4-chloro-6-methylphenoxy)ethyl]prop-2-en-1-amine;hydrochloride?
N-[2-(2-bromo-4-chloro-6-methylphenoxy)ethyl]prop-2-en-1-amine;hydrochloride has a molecular weight of 341.08 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-bromo-4-chloro-6-methylphenoxy)ethyl]prop-2-en-1-amine;hydrochloride is sourced from PubChem (CID 2994493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).