N-(3-bromo-5-chloro-2-methoxyphenyl)cyclooctanamine

C15H21BrClNO — CID 43689268

IUPACN-(3-bromo-5-chloro-2-methoxyphenyl)cyclooctanamine
SMILESCOc1c(Br)cc(Cl)cc1NC1CCCCCCC1
InChIInChI=1S/C15H21BrClNO/c1-19-15-13(16)9-11(17)10-14(15)18-12-7-5-3-2-4-6-8-12/h9-10,12,18H,2-8H2,1H3
InChIKeyYLAPQAYNAFUJLI-UHFFFAOYSA-N
MW346.70 g/mol
LogP5.64
Rot. Bonds3

About N-(3-bromo-5-chloro-2-methoxyphenyl)cyclooctanamine

N-(3-bromo-5-chloro-2-methoxyphenyl)cyclooctanamine (PubChem CID 43689268) has the molecular formula C15H21BrClNO and a molecular weight of 346.70 g/mol. Its IUPAC name is N-(3-bromo-5-chloro-2-methoxyphenyl)cyclooctanamine.

Molecular Properties

Compound NameN-(3-bromo-5-chloro-2-methoxyphenyl)cyclooctanamine
PubChem CID43689268
Molecular FormulaC15H21BrClNO
Molecular Weight346.70 g/mol
Exact Mass345.05
IUPAC NameN-(3-bromo-5-chloro-2-methoxyphenyl)cyclooctanamine
SMILESCOc1c(Br)cc(Cl)cc1NC1CCCCCCC1
InChIInChI=1S/C15H21BrClNO/c1-19-15-13(16)9-11(17)10-14(15)18-12-7-5-3-2-4-6-8-12/h9-10,12,18H,2-8H2,1H3
InChIKeyYLAPQAYNAFUJLI-UHFFFAOYSA-N
XLogP5.64
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.70
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-5-chloro-2-methoxyphenyl)cyclooctanamine?
The IUPAC name of N-(3-bromo-5-chloro-2-methoxyphenyl)cyclooctanamine (CID 43689268) is N-(3-bromo-5-chloro-2-methoxyphenyl)cyclooctanamine.
What is the SMILES notation for N-(3-bromo-5-chloro-2-methoxyphenyl)cyclooctanamine?
The canonical SMILES for N-(3-bromo-5-chloro-2-methoxyphenyl)cyclooctanamine is COc1c(Br)cc(Cl)cc1NC1CCCCCCC1.
What is the InChIKey of N-(3-bromo-5-chloro-2-methoxyphenyl)cyclooctanamine?
The InChIKey is YLAPQAYNAFUJLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrClNO/c1-19-15-13(16)9-11(17)10-14(15)18-12-7-5-3-2-4-6-8-12/h9-10,12,18H,2-8H2,1H3.
What are the key properties of N-(3-bromo-5-chloro-2-methoxyphenyl)cyclooctanamine?
N-(3-bromo-5-chloro-2-methoxyphenyl)cyclooctanamine has a molecular weight of 346.70 g/mol, XLogP of 5.64, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-5-chloro-2-methoxyphenyl)cyclooctanamine is sourced from PubChem (CID 43689268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).