3-bromo-5-chloro-N-(2,2-dimethylcyclopentyl)-2-methoxyaniline

C14H19BrClNO — CID 79860629

IUPAC3-bromo-5-chloro-N-(2,2-dimethylcyclopentyl)-2-methoxyaniline
SMILESCOc1c(Br)cc(Cl)cc1NC1CCCC1(C)C
InChIInChI=1S/C14H19BrClNO/c1-14(2)6-4-5-12(14)17-11-8-9(16)7-10(15)13(11)18-3/h7-8,12,17H,4-6H2,1-3H3
InChIKeyVJSRFDWUKXDMSI-UHFFFAOYSA-N
MW332.67 g/mol
LogP5.10
Rot. Bonds3

About 3-bromo-5-chloro-N-(2,2-dimethylcyclopentyl)-2-methoxyaniline

3-bromo-5-chloro-N-(2,2-dimethylcyclopentyl)-2-methoxyaniline (PubChem CID 79860629) has the molecular formula C14H19BrClNO and a molecular weight of 332.67 g/mol. Its IUPAC name is 3-bromo-5-chloro-N-(2,2-dimethylcyclopentyl)-2-methoxyaniline.

Molecular Properties

Compound Name3-bromo-5-chloro-N-(2,2-dimethylcyclopentyl)-2-methoxyaniline
PubChem CID79860629
Molecular FormulaC14H19BrClNO
Molecular Weight332.67 g/mol
Exact Mass331.03
IUPAC Name3-bromo-5-chloro-N-(2,2-dimethylcyclopentyl)-2-methoxyaniline
SMILESCOc1c(Br)cc(Cl)cc1NC1CCCC1(C)C
InChIInChI=1S/C14H19BrClNO/c1-14(2)6-4-5-12(14)17-11-8-9(16)7-10(15)13(11)18-3/h7-8,12,17H,4-6H2,1-3H3
InChIKeyVJSRFDWUKXDMSI-UHFFFAOYSA-N
XLogP5.10
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.67
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-chloro-N-(2,2-dimethylcyclopentyl)-2-methoxyaniline?
The IUPAC name of 3-bromo-5-chloro-N-(2,2-dimethylcyclopentyl)-2-methoxyaniline (CID 79860629) is 3-bromo-5-chloro-N-(2,2-dimethylcyclopentyl)-2-methoxyaniline.
What is the SMILES notation for 3-bromo-5-chloro-N-(2,2-dimethylcyclopentyl)-2-methoxyaniline?
The canonical SMILES for 3-bromo-5-chloro-N-(2,2-dimethylcyclopentyl)-2-methoxyaniline is COc1c(Br)cc(Cl)cc1NC1CCCC1(C)C.
What is the InChIKey of 3-bromo-5-chloro-N-(2,2-dimethylcyclopentyl)-2-methoxyaniline?
The InChIKey is VJSRFDWUKXDMSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrClNO/c1-14(2)6-4-5-12(14)17-11-8-9(16)7-10(15)13(11)18-3/h7-8,12,17H,4-6H2,1-3H3.
What are the key properties of 3-bromo-5-chloro-N-(2,2-dimethylcyclopentyl)-2-methoxyaniline?
3-bromo-5-chloro-N-(2,2-dimethylcyclopentyl)-2-methoxyaniline has a molecular weight of 332.67 g/mol, XLogP of 5.10, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-chloro-N-(2,2-dimethylcyclopentyl)-2-methoxyaniline is sourced from PubChem (CID 79860629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).