N-[[3-bromo-5-methoxy-4-(oxolan-3-yloxy)phenyl]methyl]cyclopropanamine

C15H20BrNO3 — CID 63557340

IUPACN-[[3-bromo-5-methoxy-4-(oxolan-3-yloxy)phenyl]methyl]cyclopropanamine
SMILESCOc1cc(CNC2CC2)cc(Br)c1OC1CCOC1
InChIInChI=1S/C15H20BrNO3/c1-18-14-7-10(8-17-11-2-3-11)6-13(16)15(14)20-12-4-5-19-9-12/h6-7,11-12,17H,2-5,8-9H2,1H3
InChIKeyDWUVWAOBKQNNQH-UHFFFAOYSA-N
MW342.23 g/mol
LogP2.88
Rot. Bonds6

About N-[[3-bromo-5-methoxy-4-(oxolan-3-yloxy)phenyl]methyl]cyclopropanamine

N-[[3-bromo-5-methoxy-4-(oxolan-3-yloxy)phenyl]methyl]cyclopropanamine (PubChem CID 63557340) has the molecular formula C15H20BrNO3 and a molecular weight of 342.23 g/mol. Its IUPAC name is N-[[3-bromo-5-methoxy-4-(oxolan-3-yloxy)phenyl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[3-bromo-5-methoxy-4-(oxolan-3-yloxy)phenyl]methyl]cyclopropanamine
PubChem CID63557340
Molecular FormulaC15H20BrNO3
Molecular Weight342.23 g/mol
Exact Mass341.06
IUPAC NameN-[[3-bromo-5-methoxy-4-(oxolan-3-yloxy)phenyl]methyl]cyclopropanamine
SMILESCOc1cc(CNC2CC2)cc(Br)c1OC1CCOC1
InChIInChI=1S/C15H20BrNO3/c1-18-14-7-10(8-17-11-2-3-11)6-13(16)15(14)20-12-4-5-19-9-12/h6-7,11-12,17H,2-5,8-9H2,1H3
InChIKeyDWUVWAOBKQNNQH-UHFFFAOYSA-N
XLogP2.88
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.23
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-bromo-5-methoxy-4-(oxan-3-yloxy)phenyl]-N-methylmethanamine
CID 107134312
3-[2-bromo-4-[(cyclopropylamino)methyl]-6-methoxyphenoxy]oxolan-2-one
CID 60887159
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-4-ethylcyclohexan-1-amine
CID 60958120
2-bromo-6-methoxy-4-[(oxan-4-ylamino)methyl]phenol
CID 43609733
[3-bromo-5-methoxy-4-(oxan-4-yloxy)phenyl]methanol
CID 63936239
N-[[3-bromo-5-methoxy-4-(oxolan-2-ylmethoxy)phenyl]methyl]cyclopropanamine
CID 43622408
N-[(3,5-dibromo-4-cyclopentyloxyphenyl)methyl]cyclopropanamine
CID 107743553
3-bromo-5-methoxy-4-(oxolan-3-yloxy)benzaldehyde
CID 63558544
N-[[3,5-difluoro-4-(oxan-3-yloxy)phenyl]methyl]cyclopropanamine
CID 107134472
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-chloro-5-methoxy-4-(oxolan-3-yloxy)phenyl]methanamine
CID 63556548

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-5-methoxy-4-(oxolan-3-yloxy)phenyl]methyl]cyclopropanamine?
The IUPAC name of N-[[3-bromo-5-methoxy-4-(oxolan-3-yloxy)phenyl]methyl]cyclopropanamine (CID 63557340) is N-[[3-bromo-5-methoxy-4-(oxolan-3-yloxy)phenyl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[3-bromo-5-methoxy-4-(oxolan-3-yloxy)phenyl]methyl]cyclopropanamine?
The canonical SMILES for N-[[3-bromo-5-methoxy-4-(oxolan-3-yloxy)phenyl]methyl]cyclopropanamine is COc1cc(CNC2CC2)cc(Br)c1OC1CCOC1.
What is the InChIKey of N-[[3-bromo-5-methoxy-4-(oxolan-3-yloxy)phenyl]methyl]cyclopropanamine?
The InChIKey is DWUVWAOBKQNNQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO3/c1-18-14-7-10(8-17-11-2-3-11)6-13(16)15(14)20-12-4-5-19-9-12/h6-7,11-12,17H,2-5,8-9H2,1H3.
What are the key properties of N-[[3-bromo-5-methoxy-4-(oxolan-3-yloxy)phenyl]methyl]cyclopropanamine?
N-[[3-bromo-5-methoxy-4-(oxolan-3-yloxy)phenyl]methyl]cyclopropanamine has a molecular weight of 342.23 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-5-methoxy-4-(oxolan-3-yloxy)phenyl]methyl]cyclopropanamine is sourced from PubChem (CID 63557340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).