N-[[4-bromo-2-(1,4-oxazepan-4-yl)phenyl]methyl]cyclopropanamine

C15H21BrN2O — CID 55153715

IUPACN-[[4-bromo-2-(1,4-oxazepan-4-yl)phenyl]methyl]cyclopropanamine
SMILESBrc1ccc(CNC2CC2)c(N2CCCOCC2)c1
InChIInChI=1S/C15H21BrN2O/c16-13-3-2-12(11-17-14-4-5-14)15(10-13)18-6-1-8-19-9-7-18/h2-3,10,14,17H,1,4-9,11H2
InChIKeyGYVUZIKKTXXGSG-UHFFFAOYSA-N
MW325.25 g/mol
LogP2.93
Rot. Bonds4

About N-[[4-bromo-2-(1,4-oxazepan-4-yl)phenyl]methyl]cyclopropanamine

N-[[4-bromo-2-(1,4-oxazepan-4-yl)phenyl]methyl]cyclopropanamine (PubChem CID 55153715) has the molecular formula C15H21BrN2O and a molecular weight of 325.25 g/mol. Its IUPAC name is N-[[4-bromo-2-(1,4-oxazepan-4-yl)phenyl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[4-bromo-2-(1,4-oxazepan-4-yl)phenyl]methyl]cyclopropanamine
PubChem CID55153715
Molecular FormulaC15H21BrN2O
Molecular Weight325.25 g/mol
Exact Mass324.08
IUPAC NameN-[[4-bromo-2-(1,4-oxazepan-4-yl)phenyl]methyl]cyclopropanamine
SMILESBrc1ccc(CNC2CC2)c(N2CCCOCC2)c1
InChIInChI=1S/C15H21BrN2O/c16-13-3-2-12(11-17-14-4-5-14)15(10-13)18-6-1-8-19-9-7-18/h2-3,10,14,17H,1,4-9,11H2
InChIKeyGYVUZIKKTXXGSG-UHFFFAOYSA-N
XLogP2.93
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.25
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[4-bromo-2-(1,4-oxazepan-4-yl)phenyl]methyl]cyclopropanamine?
The IUPAC name of N-[[4-bromo-2-(1,4-oxazepan-4-yl)phenyl]methyl]cyclopropanamine (CID 55153715) is N-[[4-bromo-2-(1,4-oxazepan-4-yl)phenyl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[4-bromo-2-(1,4-oxazepan-4-yl)phenyl]methyl]cyclopropanamine?
The canonical SMILES for N-[[4-bromo-2-(1,4-oxazepan-4-yl)phenyl]methyl]cyclopropanamine is Brc1ccc(CNC2CC2)c(N2CCCOCC2)c1.
What is the InChIKey of N-[[4-bromo-2-(1,4-oxazepan-4-yl)phenyl]methyl]cyclopropanamine?
The InChIKey is GYVUZIKKTXXGSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O/c16-13-3-2-12(11-17-14-4-5-14)15(10-13)18-6-1-8-19-9-7-18/h2-3,10,14,17H,1,4-9,11H2.
What are the key properties of N-[[4-bromo-2-(1,4-oxazepan-4-yl)phenyl]methyl]cyclopropanamine?
N-[[4-bromo-2-(1,4-oxazepan-4-yl)phenyl]methyl]cyclopropanamine has a molecular weight of 325.25 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-bromo-2-(1,4-oxazepan-4-yl)phenyl]methyl]cyclopropanamine is sourced from PubChem (CID 55153715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).