1-[1-amino-2-(5-bromo-2-fluorophenyl)ethyl]-N,N-dimethylcycloheptan-1-amine

C17H26BrFN2 — CID 79063733

IUPAC1-[1-amino-2-(5-bromo-2-fluorophenyl)ethyl]-N,N-dimethylcycloheptan-1-amine
SMILESCN(C)C1(C(N)Cc2cc(Br)ccc2F)CCCCCC1
InChIInChI=1S/C17H26BrFN2/c1-21(2)17(9-5-3-4-6-10-17)16(20)12-13-11-14(18)7-8-15(13)19/h7-8,11,16H,3-6,9-10,12,20H2,1-2H3
InChIKeyXDWZLZDKTAJZFN-UHFFFAOYSA-N
MW357.31 g/mol
LogP4.11
Rot. Bonds4

About 1-[1-amino-2-(5-bromo-2-fluorophenyl)ethyl]-N,N-dimethylcycloheptan-1-amine

1-[1-amino-2-(5-bromo-2-fluorophenyl)ethyl]-N,N-dimethylcycloheptan-1-amine (PubChem CID 79063733) has the molecular formula C17H26BrFN2 and a molecular weight of 357.31 g/mol. Its IUPAC name is 1-[1-amino-2-(5-bromo-2-fluorophenyl)ethyl]-N,N-dimethylcycloheptan-1-amine.

Molecular Properties

Compound Name1-[1-amino-2-(5-bromo-2-fluorophenyl)ethyl]-N,N-dimethylcycloheptan-1-amine
PubChem CID79063733
Molecular FormulaC17H26BrFN2
Molecular Weight357.31 g/mol
Exact Mass356.13
IUPAC Name1-[1-amino-2-(5-bromo-2-fluorophenyl)ethyl]-N,N-dimethylcycloheptan-1-amine
SMILESCN(C)C1(C(N)Cc2cc(Br)ccc2F)CCCCCC1
InChIInChI=1S/C17H26BrFN2/c1-21(2)17(9-5-3-4-6-10-17)16(20)12-13-11-14(18)7-8-15(13)19/h7-8,11,16H,3-6,9-10,12,20H2,1-2H3
InChIKeyXDWZLZDKTAJZFN-UHFFFAOYSA-N
XLogP4.11
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.31
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[1-amino-2-(5-bromo-2-fluorophenyl)ethyl]-N,N-dimethylcycloheptan-1-amine?
The IUPAC name of 1-[1-amino-2-(5-bromo-2-fluorophenyl)ethyl]-N,N-dimethylcycloheptan-1-amine (CID 79063733) is 1-[1-amino-2-(5-bromo-2-fluorophenyl)ethyl]-N,N-dimethylcycloheptan-1-amine.
What is the SMILES notation for 1-[1-amino-2-(5-bromo-2-fluorophenyl)ethyl]-N,N-dimethylcycloheptan-1-amine?
The canonical SMILES for 1-[1-amino-2-(5-bromo-2-fluorophenyl)ethyl]-N,N-dimethylcycloheptan-1-amine is CN(C)C1(C(N)Cc2cc(Br)ccc2F)CCCCCC1.
What is the InChIKey of 1-[1-amino-2-(5-bromo-2-fluorophenyl)ethyl]-N,N-dimethylcycloheptan-1-amine?
The InChIKey is XDWZLZDKTAJZFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BrFN2/c1-21(2)17(9-5-3-4-6-10-17)16(20)12-13-11-14(18)7-8-15(13)19/h7-8,11,16H,3-6,9-10,12,20H2,1-2H3.
What are the key properties of 1-[1-amino-2-(5-bromo-2-fluorophenyl)ethyl]-N,N-dimethylcycloheptan-1-amine?
1-[1-amino-2-(5-bromo-2-fluorophenyl)ethyl]-N,N-dimethylcycloheptan-1-amine has a molecular weight of 357.31 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-amino-2-(5-bromo-2-fluorophenyl)ethyl]-N,N-dimethylcycloheptan-1-amine is sourced from PubChem (CID 79063733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).