methyl 4-[2,6-dibromo-4-[(cyclopropylamino)methyl]phenoxy]butanoate

C15H19Br2NO3 — CID 107743136

IUPACmethyl 4-[2,6-dibromo-4-[(cyclopropylamino)methyl]phenoxy]butanoate
SMILESCOC(=O)CCCOc1c(Br)cc(CNC2CC2)cc1Br
InChIInChI=1S/C15H19Br2NO3/c1-20-14(19)3-2-6-21-15-12(16)7-10(8-13(15)17)9-18-11-4-5-11/h7-8,11,18H,2-6,9H2,1H3
InChIKeyWPJXIFISLMGYQN-UHFFFAOYSA-N
MW421.13 g/mol
LogP3.80
Rot. Bonds8

About methyl 4-[2,6-dibromo-4-[(cyclopropylamino)methyl]phenoxy]butanoate

methyl 4-[2,6-dibromo-4-[(cyclopropylamino)methyl]phenoxy]butanoate (PubChem CID 107743136) has the molecular formula C15H19Br2NO3 and a molecular weight of 421.13 g/mol. Its IUPAC name is methyl 4-[2,6-dibromo-4-[(cyclopropylamino)methyl]phenoxy]butanoate.

Molecular Properties

Compound Namemethyl 4-[2,6-dibromo-4-[(cyclopropylamino)methyl]phenoxy]butanoate
PubChem CID107743136
Molecular FormulaC15H19Br2NO3
Molecular Weight421.13 g/mol
Exact Mass418.97
IUPAC Namemethyl 4-[2,6-dibromo-4-[(cyclopropylamino)methyl]phenoxy]butanoate
SMILESCOC(=O)CCCOc1c(Br)cc(CNC2CC2)cc1Br
InChIInChI=1S/C15H19Br2NO3/c1-20-14(19)3-2-6-21-15-12(16)7-10(8-13(15)17)9-18-11-4-5-11/h7-8,11,18H,2-6,9H2,1H3
InChIKeyWPJXIFISLMGYQN-UHFFFAOYSA-N
XLogP3.80
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.13
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[4-[(cyclopropylamino)methyl]-2,6-dimethylphenoxy]butanoate
CID 60880078
methyl 2-[2,6-dibromo-4-[(cyclopropylamino)methyl]phenoxy]acetate
CID 107743288
3-[2,6-dibromo-4-[(cyclopropylamino)methyl]phenoxy]-N-ethylpropanamide
CID 107743568
2-[2,6-dibromo-4-[(cyclopropylamino)methyl]phenoxy]ethanol
CID 107743238
methyl 4-(2,4,6-tribromophenoxy)butanoate
CID 43378196
ethyl 2-[2,6-dibromo-4-[(cyclopropylamino)methyl]phenoxy]acetate
CID 107743418
methyl 4-[3-[(cyclopropylamino)methyl]phenoxy]butanoate
CID 60881675
3-[2,6-dibromo-4-[(cyclopropylamino)methyl]phenoxy]-2-methylpropanamide
CID 107743597
N-[(3,5-dibromo-4-methoxyphenyl)methyl]cycloheptanamine
CID 29223558
N-[[3,5-dibromo-4-(3-chloro-2-methylprop-2-enoxy)phenyl]methyl]cyclopropanamine
CID 106437185
methyl 3-[2,4-dichloro-6-[(cyclopropylamino)methyl]phenoxy]propanoate
CID 63947658
2-[2-bromo-4-[(cyclopropylamino)methyl]-6-methoxyphenoxy]-N-methylacetamide
CID 43622417

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2,6-dibromo-4-[(cyclopropylamino)methyl]phenoxy]butanoate?
The IUPAC name of methyl 4-[2,6-dibromo-4-[(cyclopropylamino)methyl]phenoxy]butanoate (CID 107743136) is methyl 4-[2,6-dibromo-4-[(cyclopropylamino)methyl]phenoxy]butanoate.
What is the SMILES notation for methyl 4-[2,6-dibromo-4-[(cyclopropylamino)methyl]phenoxy]butanoate?
The canonical SMILES for methyl 4-[2,6-dibromo-4-[(cyclopropylamino)methyl]phenoxy]butanoate is COC(=O)CCCOc1c(Br)cc(CNC2CC2)cc1Br.
What is the InChIKey of methyl 4-[2,6-dibromo-4-[(cyclopropylamino)methyl]phenoxy]butanoate?
The InChIKey is WPJXIFISLMGYQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19Br2NO3/c1-20-14(19)3-2-6-21-15-12(16)7-10(8-13(15)17)9-18-11-4-5-11/h7-8,11,18H,2-6,9H2,1H3.
What are the key properties of methyl 4-[2,6-dibromo-4-[(cyclopropylamino)methyl]phenoxy]butanoate?
methyl 4-[2,6-dibromo-4-[(cyclopropylamino)methyl]phenoxy]butanoate has a molecular weight of 421.13 g/mol, XLogP of 3.80, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2,6-dibromo-4-[(cyclopropylamino)methyl]phenoxy]butanoate is sourced from PubChem (CID 107743136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).