3-[2-bromo-4-[(cyclopropylamino)methyl]-6-methoxyphenoxy]oxolan-2-one

C15H18BrNO4 — CID 60887159

IUPAC3-[2-bromo-4-[(cyclopropylamino)methyl]-6-methoxyphenoxy]oxolan-2-one
SMILESCOc1cc(CNC2CC2)cc(Br)c1OC1CCOC1=O
InChIInChI=1S/C15H18BrNO4/c1-19-13-7-9(8-17-10-2-3-10)6-11(16)14(13)21-12-4-5-20-15(12)18/h6-7,10,12,17H,2-5,8H2,1H3
InChIKeyISZINDCSGXALSP-UHFFFAOYSA-N
MW356.22 g/mol
LogP2.40
Rot. Bonds6

About 3-[2-bromo-4-[(cyclopropylamino)methyl]-6-methoxyphenoxy]oxolan-2-one

3-[2-bromo-4-[(cyclopropylamino)methyl]-6-methoxyphenoxy]oxolan-2-one (PubChem CID 60887159) has the molecular formula C15H18BrNO4 and a molecular weight of 356.22 g/mol. Its IUPAC name is 3-[2-bromo-4-[(cyclopropylamino)methyl]-6-methoxyphenoxy]oxolan-2-one.

Molecular Properties

Compound Name3-[2-bromo-4-[(cyclopropylamino)methyl]-6-methoxyphenoxy]oxolan-2-one
PubChem CID60887159
Molecular FormulaC15H18BrNO4
Molecular Weight356.22 g/mol
Exact Mass355.04
IUPAC Name3-[2-bromo-4-[(cyclopropylamino)methyl]-6-methoxyphenoxy]oxolan-2-one
SMILESCOc1cc(CNC2CC2)cc(Br)c1OC1CCOC1=O
InChIInChI=1S/C15H18BrNO4/c1-19-13-7-9(8-17-10-2-3-10)6-11(16)14(13)21-12-4-5-20-15(12)18/h6-7,10,12,17H,2-5,8H2,1H3
InChIKeyISZINDCSGXALSP-UHFFFAOYSA-N
XLogP2.40
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.22
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-bromo-6-methoxy-4-[(propan-2-ylamino)methyl]phenoxy]oxolan-2-one
CID 60888907
3-[2-bromo-6-ethoxy-4-(methylaminomethyl)phenoxy]oxolan-2-one
CID 60889471
N-[[3-bromo-5-methoxy-4-(oxolan-3-yloxy)phenyl]methyl]cyclopropanamine
CID 63557340
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-4-ethylcyclohexan-1-amine
CID 60958120
N-[[3-bromo-5-methoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl]cyclopropanamine
CID 43622408
2-[2-bromo-4-[(cyclopropylamino)methyl]-6-methoxyphenoxy]-N-methylacetamide
CID 43622417
N-[[3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-5-methoxyphenyl]methyl]cyclopropanamine;hydrochloride
CID 17057427
3-[4-chloro-2-methoxy-6-(methylaminomethyl)phenoxy]oxolan-2-one
CID 104664493
2-bromo-6-methoxy-4-[(oxan-4-ylamino)methyl]phenol
CID 43609733
N-[(3,5-dibromo-4-methoxyphenyl)methyl]cycloheptanamine
CID 29223558
N-[(3,5-dibromo-4-methoxyphenyl)methyl]-4-ethylcyclohexan-1-amine
CID 63454771
4-N-[(3,4,5-trimethoxyphenyl)methyl]cyclohexane-1,4-diamine
CID 62312789

Frequently Asked Questions

What is the IUPAC name of 3-[2-bromo-4-[(cyclopropylamino)methyl]-6-methoxyphenoxy]oxolan-2-one?
The IUPAC name of 3-[2-bromo-4-[(cyclopropylamino)methyl]-6-methoxyphenoxy]oxolan-2-one (CID 60887159) is 3-[2-bromo-4-[(cyclopropylamino)methyl]-6-methoxyphenoxy]oxolan-2-one.
What is the SMILES notation for 3-[2-bromo-4-[(cyclopropylamino)methyl]-6-methoxyphenoxy]oxolan-2-one?
The canonical SMILES for 3-[2-bromo-4-[(cyclopropylamino)methyl]-6-methoxyphenoxy]oxolan-2-one is COc1cc(CNC2CC2)cc(Br)c1OC1CCOC1=O.
What is the InChIKey of 3-[2-bromo-4-[(cyclopropylamino)methyl]-6-methoxyphenoxy]oxolan-2-one?
The InChIKey is ISZINDCSGXALSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrNO4/c1-19-13-7-9(8-17-10-2-3-10)6-11(16)14(13)21-12-4-5-20-15(12)18/h6-7,10,12,17H,2-5,8H2,1H3.
What are the key properties of 3-[2-bromo-4-[(cyclopropylamino)methyl]-6-methoxyphenoxy]oxolan-2-one?
3-[2-bromo-4-[(cyclopropylamino)methyl]-6-methoxyphenoxy]oxolan-2-one has a molecular weight of 356.22 g/mol, XLogP of 2.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-bromo-4-[(cyclopropylamino)methyl]-6-methoxyphenoxy]oxolan-2-one is sourced from PubChem (CID 60887159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).