N-[[2-(4-bromophenyl)-7-oxaspiro[3.5]nonan-2-yl]methyl]cyclopropanamine

C18H24BrNO — CID 65006458

IUPACN-[[2-(4-bromophenyl)-7-oxaspiro[3.5]nonan-2-yl]methyl]cyclopropanamine
SMILESBrc1ccc(C2(CNC3CC3)CC3(CCOCC3)C2)cc1
InChIInChI=1S/C18H24BrNO/c19-15-3-1-14(2-4-15)18(13-20-16-5-6-16)11-17(12-18)7-9-21-10-8-17/h1-4,16,20H,5-13H2
InChIKeyQMIJRTBYRJMIGE-UHFFFAOYSA-N
MW350.30 g/mol
LogP4.03
Rot. Bonds4

About N-[[2-(4-bromophenyl)-7-oxaspiro[3.5]nonan-2-yl]methyl]cyclopropanamine

N-[[2-(4-bromophenyl)-7-oxaspiro[3.5]nonan-2-yl]methyl]cyclopropanamine (PubChem CID 65006458) has the molecular formula C18H24BrNO and a molecular weight of 350.30 g/mol. Its IUPAC name is N-[[2-(4-bromophenyl)-7-oxaspiro[3.5]nonan-2-yl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[2-(4-bromophenyl)-7-oxaspiro[3.5]nonan-2-yl]methyl]cyclopropanamine
PubChem CID65006458
Molecular FormulaC18H24BrNO
Molecular Weight350.30 g/mol
Exact Mass349.10
IUPAC NameN-[[2-(4-bromophenyl)-7-oxaspiro[3.5]nonan-2-yl]methyl]cyclopropanamine
SMILESBrc1ccc(C2(CNC3CC3)CC3(CCOCC3)C2)cc1
InChIInChI=1S/C18H24BrNO/c19-15-3-1-14(2-4-15)18(13-20-16-5-6-16)11-17(12-18)7-9-21-10-8-17/h1-4,16,20H,5-13H2
InChIKeyQMIJRTBYRJMIGE-UHFFFAOYSA-N
XLogP4.03
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.30
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(4-bromophenyl)-7-oxaspiro[3.5]nonan-2-yl]methyl]cyclopropanamine?
The IUPAC name of N-[[2-(4-bromophenyl)-7-oxaspiro[3.5]nonan-2-yl]methyl]cyclopropanamine (CID 65006458) is N-[[2-(4-bromophenyl)-7-oxaspiro[3.5]nonan-2-yl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[2-(4-bromophenyl)-7-oxaspiro[3.5]nonan-2-yl]methyl]cyclopropanamine?
The canonical SMILES for N-[[2-(4-bromophenyl)-7-oxaspiro[3.5]nonan-2-yl]methyl]cyclopropanamine is Brc1ccc(C2(CNC3CC3)CC3(CCOCC3)C2)cc1.
What is the InChIKey of N-[[2-(4-bromophenyl)-7-oxaspiro[3.5]nonan-2-yl]methyl]cyclopropanamine?
The InChIKey is QMIJRTBYRJMIGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BrNO/c19-15-3-1-14(2-4-15)18(13-20-16-5-6-16)11-17(12-18)7-9-21-10-8-17/h1-4,16,20H,5-13H2.
What are the key properties of N-[[2-(4-bromophenyl)-7-oxaspiro[3.5]nonan-2-yl]methyl]cyclopropanamine?
N-[[2-(4-bromophenyl)-7-oxaspiro[3.5]nonan-2-yl]methyl]cyclopropanamine has a molecular weight of 350.30 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(4-bromophenyl)-7-oxaspiro[3.5]nonan-2-yl]methyl]cyclopropanamine is sourced from PubChem (CID 65006458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).