4-bromo-2,3-dichloro-N-[2,2-dimethyl-3-(2-methylpropoxy)cyclobutyl]aniline

C16H22BrCl2NO — CID 107787809

IUPAC4-bromo-2,3-dichloro-N-[2,2-dimethyl-3-(2-methylpropoxy)cyclobutyl]aniline
SMILESCC(C)COC1CC(Nc2ccc(Br)c(Cl)c2Cl)C1(C)C
InChIInChI=1S/C16H22BrCl2NO/c1-9(2)8-21-13-7-12(16(13,3)4)20-11-6-5-10(17)14(18)15(11)19/h5-6,9,12-13,20H,7-8H2,1-4H3
InChIKeyPEYVQRMXHPKKAZ-UHFFFAOYSA-N
MW395.17 g/mol
LogP6.01
Rot. Bonds5

About 4-bromo-2,3-dichloro-N-[2,2-dimethyl-3-(2-methylpropoxy)cyclobutyl]aniline

4-bromo-2,3-dichloro-N-[2,2-dimethyl-3-(2-methylpropoxy)cyclobutyl]aniline (PubChem CID 107787809) has the molecular formula C16H22BrCl2NO and a molecular weight of 395.17 g/mol. Its IUPAC name is 4-bromo-2,3-dichloro-N-[2,2-dimethyl-3-(2-methylpropoxy)cyclobutyl]aniline.

Molecular Properties

Compound Name4-bromo-2,3-dichloro-N-[2,2-dimethyl-3-(2-methylpropoxy)cyclobutyl]aniline
PubChem CID107787809
Molecular FormulaC16H22BrCl2NO
Molecular Weight395.17 g/mol
Exact Mass393.03
IUPAC Name4-bromo-2,3-dichloro-N-[2,2-dimethyl-3-(2-methylpropoxy)cyclobutyl]aniline
SMILESCC(C)COC1CC(Nc2ccc(Br)c(Cl)c2Cl)C1(C)C
InChIInChI=1S/C16H22BrCl2NO/c1-9(2)8-21-13-7-12(16(13,3)4)20-11-6-5-10(17)14(18)15(11)19/h5-6,9,12-13,20H,7-8H2,1-4H3
InChIKeyPEYVQRMXHPKKAZ-UHFFFAOYSA-N
XLogP6.01
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.17
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

4-bromo-3-chloro-N-[2,2-dimethyl-3-(2-methylpropoxy)cyclobutyl]aniline
CID 107619177
2-chloro-N-[2,2-dimethyl-3-(2-methylpropoxy)cyclobutyl]-4-methylaniline
CID 64851175
4-bromo-N-[2,2-dimethyl-3-(2-methylpropoxy)cyclobutyl]-2,5-difluoroaniline
CID 107609719
4-bromo-2,6-dichloro-N-[2,2-dimethyl-3-(2-methylpropoxy)cyclobutyl]aniline
CID 64851756
2,4,6-tribromo-N-[2,2-dimethyl-3-(2-methylpropoxy)cyclobutyl]aniline
CID 64851754
2,6-dichloro-N-[2,2-dimethyl-3-(2-methylpropoxy)cyclobutyl]aniline
CID 65469345
N-[2,2-dimethyl-3-(2-methylpropoxy)cyclobutyl]-2-fluoroaniline
CID 64851558
N-[2,2-dimethyl-3-(2-methylpropoxy)cyclobutyl]-2,5-difluoroaniline
CID 64852729
N-[2,2-dimethyl-3-(2-methylpropoxy)cyclobutyl]-2-ethylaniline
CID 64852334
4-chloro-N-[2,2-dimethyl-3-(2-methylpropoxy)cyclobutyl]-3-fluoroaniline
CID 64851379
4-chloro-N-[2,2-dimethyl-3-(2-methylpropoxy)cyclobutyl]-3-methoxyaniline
CID 107621176
N-[2,2-dimethyl-3-(2-methylpropoxy)cyclobutyl]-4-methoxyaniline
CID 64853119

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2,3-dichloro-N-[2,2-dimethyl-3-(2-methylpropoxy)cyclobutyl]aniline?
The IUPAC name of 4-bromo-2,3-dichloro-N-[2,2-dimethyl-3-(2-methylpropoxy)cyclobutyl]aniline (CID 107787809) is 4-bromo-2,3-dichloro-N-[2,2-dimethyl-3-(2-methylpropoxy)cyclobutyl]aniline.
What is the SMILES notation for 4-bromo-2,3-dichloro-N-[2,2-dimethyl-3-(2-methylpropoxy)cyclobutyl]aniline?
The canonical SMILES for 4-bromo-2,3-dichloro-N-[2,2-dimethyl-3-(2-methylpropoxy)cyclobutyl]aniline is CC(C)COC1CC(Nc2ccc(Br)c(Cl)c2Cl)C1(C)C.
What is the InChIKey of 4-bromo-2,3-dichloro-N-[2,2-dimethyl-3-(2-methylpropoxy)cyclobutyl]aniline?
The InChIKey is PEYVQRMXHPKKAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrCl2NO/c1-9(2)8-21-13-7-12(16(13,3)4)20-11-6-5-10(17)14(18)15(11)19/h5-6,9,12-13,20H,7-8H2,1-4H3.
What are the key properties of 4-bromo-2,3-dichloro-N-[2,2-dimethyl-3-(2-methylpropoxy)cyclobutyl]aniline?
4-bromo-2,3-dichloro-N-[2,2-dimethyl-3-(2-methylpropoxy)cyclobutyl]aniline has a molecular weight of 395.17 g/mol, XLogP of 6.01, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2,3-dichloro-N-[2,2-dimethyl-3-(2-methylpropoxy)cyclobutyl]aniline is sourced from PubChem (CID 107787809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).