3-(4-bromophenyl)-N-[(3-methoxyoxolan-3-yl)methyl]cyclobutan-1-amine

C16H22BrNO2 — CID 104759771

IUPAC3-(4-bromophenyl)-N-[(3-methoxyoxolan-3-yl)methyl]cyclobutan-1-amine
SMILESCOC1(CNC2CC(c3ccc(Br)cc3)C2)CCOC1
InChIInChI=1S/C16H22BrNO2/c1-19-16(6-7-20-11-16)10-18-15-8-13(9-15)12-2-4-14(17)5-3-12/h2-5,13,15,18H,6-11H2,1H3
InChIKeyKBXSRPNCDAJFSK-UHFFFAOYSA-N
MW340.26 g/mol
LogP3.09
Rot. Bonds5

About 3-(4-bromophenyl)-N-[(3-methoxyoxolan-3-yl)methyl]cyclobutan-1-amine

3-(4-bromophenyl)-N-[(3-methoxyoxolan-3-yl)methyl]cyclobutan-1-amine (PubChem CID 104759771) has the molecular formula C16H22BrNO2 and a molecular weight of 340.26 g/mol. Its IUPAC name is 3-(4-bromophenyl)-N-[(3-methoxyoxolan-3-yl)methyl]cyclobutan-1-amine.

Molecular Properties

Compound Name3-(4-bromophenyl)-N-[(3-methoxyoxolan-3-yl)methyl]cyclobutan-1-amine
PubChem CID104759771
Molecular FormulaC16H22BrNO2
Molecular Weight340.26 g/mol
Exact Mass339.08
IUPAC Name3-(4-bromophenyl)-N-[(3-methoxyoxolan-3-yl)methyl]cyclobutan-1-amine
SMILESCOC1(CNC2CC(c3ccc(Br)cc3)C2)CCOC1
InChIInChI=1S/C16H22BrNO2/c1-19-16(6-7-20-11-16)10-18-15-8-13(9-15)12-2-4-14(17)5-3-12/h2-5,13,15,18H,6-11H2,1H3
InChIKeyKBXSRPNCDAJFSK-UHFFFAOYSA-N
XLogP3.09
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.26
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-N-[(3-methoxyoxolan-3-yl)methyl]cyclobutan-1-amine?
The IUPAC name of 3-(4-bromophenyl)-N-[(3-methoxyoxolan-3-yl)methyl]cyclobutan-1-amine (CID 104759771) is 3-(4-bromophenyl)-N-[(3-methoxyoxolan-3-yl)methyl]cyclobutan-1-amine.
What is the SMILES notation for 3-(4-bromophenyl)-N-[(3-methoxyoxolan-3-yl)methyl]cyclobutan-1-amine?
The canonical SMILES for 3-(4-bromophenyl)-N-[(3-methoxyoxolan-3-yl)methyl]cyclobutan-1-amine is COC1(CNC2CC(c3ccc(Br)cc3)C2)CCOC1.
What is the InChIKey of 3-(4-bromophenyl)-N-[(3-methoxyoxolan-3-yl)methyl]cyclobutan-1-amine?
The InChIKey is KBXSRPNCDAJFSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO2/c1-19-16(6-7-20-11-16)10-18-15-8-13(9-15)12-2-4-14(17)5-3-12/h2-5,13,15,18H,6-11H2,1H3.
What are the key properties of 3-(4-bromophenyl)-N-[(3-methoxyoxolan-3-yl)methyl]cyclobutan-1-amine?
3-(4-bromophenyl)-N-[(3-methoxyoxolan-3-yl)methyl]cyclobutan-1-amine has a molecular weight of 340.26 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-N-[(3-methoxyoxolan-3-yl)methyl]cyclobutan-1-amine is sourced from PubChem (CID 104759771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).