N-(5-bromo-2-chlorophenyl)cycloheptanamine

C13H17BrClN — CID 63477399

IUPACN-(5-bromo-2-chlorophenyl)cycloheptanamine
SMILESClc1ccc(Br)cc1NC1CCCCCC1
InChIInChI=1S/C13H17BrClN/c14-10-7-8-12(15)13(9-10)16-11-5-3-1-2-4-6-11/h7-9,11,16H,1-6H2
InChIKeyWMMIVNXHJFESNP-UHFFFAOYSA-N
MW302.64 g/mol
LogP5.24
Rot. Bonds2

About N-(5-bromo-2-chlorophenyl)cycloheptanamine

N-(5-bromo-2-chlorophenyl)cycloheptanamine (PubChem CID 63477399) has the molecular formula C13H17BrClN and a molecular weight of 302.64 g/mol. Its IUPAC name is N-(5-bromo-2-chlorophenyl)cycloheptanamine.

Molecular Properties

Compound NameN-(5-bromo-2-chlorophenyl)cycloheptanamine
PubChem CID63477399
Molecular FormulaC13H17BrClN
Molecular Weight302.64 g/mol
Exact Mass301.02
IUPAC NameN-(5-bromo-2-chlorophenyl)cycloheptanamine
SMILESClc1ccc(Br)cc1NC1CCCCCC1
InChIInChI=1S/C13H17BrClN/c14-10-7-8-12(15)13(9-10)16-11-5-3-1-2-4-6-11/h7-9,11,16H,1-6H2
InChIKeyWMMIVNXHJFESNP-UHFFFAOYSA-N
XLogP5.24
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.64
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2-chlorophenyl)cycloheptanamine?
The IUPAC name of N-(5-bromo-2-chlorophenyl)cycloheptanamine (CID 63477399) is N-(5-bromo-2-chlorophenyl)cycloheptanamine.
What is the SMILES notation for N-(5-bromo-2-chlorophenyl)cycloheptanamine?
The canonical SMILES for N-(5-bromo-2-chlorophenyl)cycloheptanamine is Clc1ccc(Br)cc1NC1CCCCCC1.
What is the InChIKey of N-(5-bromo-2-chlorophenyl)cycloheptanamine?
The InChIKey is WMMIVNXHJFESNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrClN/c14-10-7-8-12(15)13(9-10)16-11-5-3-1-2-4-6-11/h7-9,11,16H,1-6H2.
What are the key properties of N-(5-bromo-2-chlorophenyl)cycloheptanamine?
N-(5-bromo-2-chlorophenyl)cycloheptanamine has a molecular weight of 302.64 g/mol, XLogP of 5.24, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-2-chlorophenyl)cycloheptanamine is sourced from PubChem (CID 63477399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).