3-(4-bromo-2,5-dichlorophenoxy)-2,2-diethyl-N-methylcyclobutan-1-amine

C15H20BrCl2NO — CID 107662304

IUPAC3-(4-bromo-2,5-dichlorophenoxy)-2,2-diethyl-N-methylcyclobutan-1-amine
SMILESCCC1(CC)C(NC)CC1Oc1cc(Cl)c(Br)cc1Cl
InChIInChI=1S/C15H20BrCl2NO/c1-4-15(5-2)13(19-3)8-14(15)20-12-7-10(17)9(16)6-11(12)18/h6-7,13-14,19H,4-5,8H2,1-3H3
InChIKeyUCCOTZDFHCMNTK-UHFFFAOYSA-N
MW381.14 g/mol
LogP5.30
Rot. Bonds5

About 3-(4-bromo-2,5-dichlorophenoxy)-2,2-diethyl-N-methylcyclobutan-1-amine

3-(4-bromo-2,5-dichlorophenoxy)-2,2-diethyl-N-methylcyclobutan-1-amine (PubChem CID 107662304) has the molecular formula C15H20BrCl2NO and a molecular weight of 381.14 g/mol. Its IUPAC name is 3-(4-bromo-2,5-dichlorophenoxy)-2,2-diethyl-N-methylcyclobutan-1-amine.

Molecular Properties

Compound Name3-(4-bromo-2,5-dichlorophenoxy)-2,2-diethyl-N-methylcyclobutan-1-amine
PubChem CID107662304
Molecular FormulaC15H20BrCl2NO
Molecular Weight381.14 g/mol
Exact Mass379.01
IUPAC Name3-(4-bromo-2,5-dichlorophenoxy)-2,2-diethyl-N-methylcyclobutan-1-amine
SMILESCCC1(CC)C(NC)CC1Oc1cc(Cl)c(Br)cc1Cl
InChIInChI=1S/C15H20BrCl2NO/c1-4-15(5-2)13(19-3)8-14(15)20-12-7-10(17)9(16)6-11(12)18/h6-7,13-14,19H,4-5,8H2,1-3H3
InChIKeyUCCOTZDFHCMNTK-UHFFFAOYSA-N
XLogP5.30
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.14
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

3-(2-bromo-4-fluorophenoxy)-2,2-diethyl-N-methylcyclobutan-1-amine
CID 66356948
3-(2,3-dichlorophenoxy)-2,2-diethyl-N-methylcyclobutan-1-amine
CID 66356998
3-(4-bromo-2,5-dichlorophenoxy)-N-ethylspiro[3.4]octan-1-amine
CID 107662308
3-(2,4-dichlorophenoxy)-2-ethyl-N,2-dimethylcyclobutan-1-amine
CID 66357327
2,2-diethyl-N-methyl-3-(4-methylphenoxy)cyclobutan-1-amine
CID 66356750
3-(4-bromo-2,5-dichlorophenoxy)-N-ethylcyclobutan-1-amine
CID 107662318
3-(3-chloro-4-nitrophenoxy)-2,2-diethyl-N-methylcyclobutan-1-amine
CID 66352213
trans-(1R,3R)-3-ethoxy-2,2-diethyl-N-methylcyclobutan-1-amine
CID 95781902
3-[(3-bromophenyl)methoxy]-2,2-diethyl-N-methylcyclobutan-1-amine
CID 82825839
3-(3,5-dichlorophenoxy)-2-ethyl-N,2-dimethylcyclobutan-1-amine
CID 66357069
3-(2,4-dichlorophenoxy)-N-methylspiro[3.4]octan-1-amine
CID 66356924
3-(2-chloro-5-nitrophenoxy)-2-ethyl-N,2-dimethylcyclobutan-1-amine
CID 66353129

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2,5-dichlorophenoxy)-2,2-diethyl-N-methylcyclobutan-1-amine?
The IUPAC name of 3-(4-bromo-2,5-dichlorophenoxy)-2,2-diethyl-N-methylcyclobutan-1-amine (CID 107662304) is 3-(4-bromo-2,5-dichlorophenoxy)-2,2-diethyl-N-methylcyclobutan-1-amine.
What is the SMILES notation for 3-(4-bromo-2,5-dichlorophenoxy)-2,2-diethyl-N-methylcyclobutan-1-amine?
The canonical SMILES for 3-(4-bromo-2,5-dichlorophenoxy)-2,2-diethyl-N-methylcyclobutan-1-amine is CCC1(CC)C(NC)CC1Oc1cc(Cl)c(Br)cc1Cl.
What is the InChIKey of 3-(4-bromo-2,5-dichlorophenoxy)-2,2-diethyl-N-methylcyclobutan-1-amine?
The InChIKey is UCCOTZDFHCMNTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrCl2NO/c1-4-15(5-2)13(19-3)8-14(15)20-12-7-10(17)9(16)6-11(12)18/h6-7,13-14,19H,4-5,8H2,1-3H3.
What are the key properties of 3-(4-bromo-2,5-dichlorophenoxy)-2,2-diethyl-N-methylcyclobutan-1-amine?
3-(4-bromo-2,5-dichlorophenoxy)-2,2-diethyl-N-methylcyclobutan-1-amine has a molecular weight of 381.14 g/mol, XLogP of 5.30, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2,5-dichlorophenoxy)-2,2-diethyl-N-methylcyclobutan-1-amine is sourced from PubChem (CID 107662304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).