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

C16H23BrClNO — CID 107619177

IUPAC4-bromo-3-chloro-N-[2,2-dimethyl-3-(2-methylpropoxy)cyclobutyl]aniline
SMILESCC(C)COC1CC(Nc2ccc(Br)c(Cl)c2)C1(C)C
InChIInChI=1S/C16H23BrClNO/c1-10(2)9-20-15-8-14(16(15,3)4)19-11-5-6-12(17)13(18)7-11/h5-7,10,14-15,19H,8-9H2,1-4H3
InChIKeyOKVCWELTGRXOSK-UHFFFAOYSA-N
MW360.72 g/mol
LogP5.35
Rot. Bonds5

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

4-bromo-3-chloro-N-[2,2-dimethyl-3-(2-methylpropoxy)cyclobutyl]aniline (PubChem CID 107619177) has the molecular formula C16H23BrClNO and a molecular weight of 360.72 g/mol. Its IUPAC name is 4-bromo-3-chloro-N-[2,2-dimethyl-3-(2-methylpropoxy)cyclobutyl]aniline.

Molecular Properties

Compound Name4-bromo-3-chloro-N-[2,2-dimethyl-3-(2-methylpropoxy)cyclobutyl]aniline
PubChem CID107619177
Molecular FormulaC16H23BrClNO
Molecular Weight360.72 g/mol
Exact Mass359.07
IUPAC Name4-bromo-3-chloro-N-[2,2-dimethyl-3-(2-methylpropoxy)cyclobutyl]aniline
SMILESCC(C)COC1CC(Nc2ccc(Br)c(Cl)c2)C1(C)C
InChIInChI=1S/C16H23BrClNO/c1-10(2)9-20-15-8-14(16(15,3)4)19-11-5-6-12(17)13(18)7-11/h5-7,10,14-15,19H,8-9H2,1-4H3
InChIKeyOKVCWELTGRXOSK-UHFFFAOYSA-N
XLogP5.35
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.72
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-chloro-N-[2,2-dimethyl-3-(2-methylpropoxy)cyclobutyl]aniline?
The IUPAC name of 4-bromo-3-chloro-N-[2,2-dimethyl-3-(2-methylpropoxy)cyclobutyl]aniline (CID 107619177) is 4-bromo-3-chloro-N-[2,2-dimethyl-3-(2-methylpropoxy)cyclobutyl]aniline.
What is the SMILES notation for 4-bromo-3-chloro-N-[2,2-dimethyl-3-(2-methylpropoxy)cyclobutyl]aniline?
The canonical SMILES for 4-bromo-3-chloro-N-[2,2-dimethyl-3-(2-methylpropoxy)cyclobutyl]aniline is CC(C)COC1CC(Nc2ccc(Br)c(Cl)c2)C1(C)C.
What is the InChIKey of 4-bromo-3-chloro-N-[2,2-dimethyl-3-(2-methylpropoxy)cyclobutyl]aniline?
The InChIKey is OKVCWELTGRXOSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrClNO/c1-10(2)9-20-15-8-14(16(15,3)4)19-11-5-6-12(17)13(18)7-11/h5-7,10,14-15,19H,8-9H2,1-4H3.
What are the key properties of 4-bromo-3-chloro-N-[2,2-dimethyl-3-(2-methylpropoxy)cyclobutyl]aniline?
4-bromo-3-chloro-N-[2,2-dimethyl-3-(2-methylpropoxy)cyclobutyl]aniline has a molecular weight of 360.72 g/mol, XLogP of 5.35, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-chloro-N-[2,2-dimethyl-3-(2-methylpropoxy)cyclobutyl]aniline is sourced from PubChem (CID 107619177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).