3-(2-bromo-4-chloro-6-nitrophenoxy)-N-ethylcyclobutan-1-amine

C12H14BrClN2O3 — CID 66357862

IUPAC3-(2-bromo-4-chloro-6-nitrophenoxy)-N-ethylcyclobutan-1-amine
SMILESCCNC1CC(Oc2c(Br)cc(Cl)cc2[N+](=O)[O-])C1
InChIInChI=1S/C12H14BrClN2O3/c1-2-15-8-5-9(6-8)19-12-10(13)3-7(14)4-11(12)16(17)18/h3-4,8-9,15H,2,5-6H2,1H3
InChIKeyNHQDZQRRHNJUGQ-UHFFFAOYSA-N
MW349.61 g/mol
LogP3.53
Rot. Bonds5

About 3-(2-bromo-4-chloro-6-nitrophenoxy)-N-ethylcyclobutan-1-amine

3-(2-bromo-4-chloro-6-nitrophenoxy)-N-ethylcyclobutan-1-amine (PubChem CID 66357862) has the molecular formula C12H14BrClN2O3 and a molecular weight of 349.61 g/mol. Its IUPAC name is 3-(2-bromo-4-chloro-6-nitrophenoxy)-N-ethylcyclobutan-1-amine.

Molecular Properties

Compound Name3-(2-bromo-4-chloro-6-nitrophenoxy)-N-ethylcyclobutan-1-amine
PubChem CID66357862
Molecular FormulaC12H14BrClN2O3
Molecular Weight349.61 g/mol
Exact Mass347.99
IUPAC Name3-(2-bromo-4-chloro-6-nitrophenoxy)-N-ethylcyclobutan-1-amine
SMILESCCNC1CC(Oc2c(Br)cc(Cl)cc2[N+](=O)[O-])C1
InChIInChI=1S/C12H14BrClN2O3/c1-2-15-8-5-9(6-8)19-12-10(13)3-7(14)4-11(12)16(17)18/h3-4,8-9,15H,2,5-6H2,1H3
InChIKeyNHQDZQRRHNJUGQ-UHFFFAOYSA-N
XLogP3.53
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.61
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(2-bromo-4-chloro-6-nitrophenoxy)cyclopentan-1-one
CID 79643108
3-(2-bromo-5-nitrophenoxy)-N-ethylcyclobutan-1-amine
CID 103013152
3-(4-bromo-2,5-dichlorophenoxy)-N-ethylcyclobutan-1-amine
CID 107662318
N-ethyl-3-(4-methoxy-2-nitrophenoxy)cyclobutan-1-amine
CID 66358766
3-(2-chloro-6-nitrophenoxy)-N-propylcyclobutan-1-amine
CID 107719208
2-bromo-4-chloro-N-ethyl-6-nitroaniline
CID 134174808
N-ethyl-3-[2-nitro-4-(trifluoromethyl)phenoxy]cyclobutan-1-amine
CID 82000897
1-(2-bromo-4-chloro-6-nitrophenoxy)-3-(ethylamino)propan-2-ol
CID 43379235
N-[(2-bromo-4-chloro-6-nitrophenyl)methyl]ethanamine
CID 171606394
3-(2-bromo-4-fluoro-6-nitrophenoxy)cyclobutan-1-amine
CID 66357869
2-[(2-bromo-4-chloro-6-nitrophenoxy)methyl]-2-methyloxirane
CID 66335978
2-(2-bromo-4-chloro-6-nitrophenoxy)pentanehydrazide
CID 83048156

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-4-chloro-6-nitrophenoxy)-N-ethylcyclobutan-1-amine?
The IUPAC name of 3-(2-bromo-4-chloro-6-nitrophenoxy)-N-ethylcyclobutan-1-amine (CID 66357862) is 3-(2-bromo-4-chloro-6-nitrophenoxy)-N-ethylcyclobutan-1-amine.
What is the SMILES notation for 3-(2-bromo-4-chloro-6-nitrophenoxy)-N-ethylcyclobutan-1-amine?
The canonical SMILES for 3-(2-bromo-4-chloro-6-nitrophenoxy)-N-ethylcyclobutan-1-amine is CCNC1CC(Oc2c(Br)cc(Cl)cc2[N+](=O)[O-])C1.
What is the InChIKey of 3-(2-bromo-4-chloro-6-nitrophenoxy)-N-ethylcyclobutan-1-amine?
The InChIKey is NHQDZQRRHNJUGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrClN2O3/c1-2-15-8-5-9(6-8)19-12-10(13)3-7(14)4-11(12)16(17)18/h3-4,8-9,15H,2,5-6H2,1H3.
What are the key properties of 3-(2-bromo-4-chloro-6-nitrophenoxy)-N-ethylcyclobutan-1-amine?
3-(2-bromo-4-chloro-6-nitrophenoxy)-N-ethylcyclobutan-1-amine has a molecular weight of 349.61 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-4-chloro-6-nitrophenoxy)-N-ethylcyclobutan-1-amine is sourced from PubChem (CID 66357862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).