methyl 4-[2-bromo-6-[(propan-2-ylamino)methyl]phenoxy]butanoate

C15H22BrNO3 — CID 61390517

IUPACmethyl 4-[2-bromo-6-[(propan-2-ylamino)methyl]phenoxy]butanoate
SMILESCOC(=O)CCCOc1c(Br)cccc1CNC(C)C
InChIInChI=1S/C15H22BrNO3/c1-11(2)17-10-12-6-4-7-13(16)15(12)20-9-5-8-14(18)19-3/h4,6-7,11,17H,5,8-10H2,1-3H3
InChIKeyRVZRYFQWERWMEK-UHFFFAOYSA-N
MW344.25 g/mol
LogP3.28
Rot. Bonds8

About methyl 4-[2-bromo-6-[(propan-2-ylamino)methyl]phenoxy]butanoate

methyl 4-[2-bromo-6-[(propan-2-ylamino)methyl]phenoxy]butanoate (PubChem CID 61390517) has the molecular formula C15H22BrNO3 and a molecular weight of 344.25 g/mol. Its IUPAC name is methyl 4-[2-bromo-6-[(propan-2-ylamino)methyl]phenoxy]butanoate.

Molecular Properties

Compound Namemethyl 4-[2-bromo-6-[(propan-2-ylamino)methyl]phenoxy]butanoate
PubChem CID61390517
Molecular FormulaC15H22BrNO3
Molecular Weight344.25 g/mol
Exact Mass343.08
IUPAC Namemethyl 4-[2-bromo-6-[(propan-2-ylamino)methyl]phenoxy]butanoate
SMILESCOC(=O)CCCOc1c(Br)cccc1CNC(C)C
InChIInChI=1S/C15H22BrNO3/c1-11(2)17-10-12-6-4-7-13(16)15(12)20-9-5-8-14(18)19-3/h4,6-7,11,17H,5,8-10H2,1-3H3
InChIKeyRVZRYFQWERWMEK-UHFFFAOYSA-N
XLogP3.28
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.25
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 4-[2-bromo-6-[(propan-2-ylamino)methyl]phenoxy]butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-[2-bromo-6-(propylaminomethyl)phenoxy]butanoate
CID 61390551
2-[2-bromo-6-[(propan-2-ylamino)methyl]phenoxy]ethanol
CID 61390427
6-[2-bromo-6-[(propan-2-ylamino)methyl]phenoxy]hexan-1-ol
CID 107702494
N-[[3-bromo-2-(3-fluoropropoxy)phenyl]methyl]propan-2-amine
CID 81105855
methyl 3-[2-bromo-6-(ethylaminomethyl)phenoxy]propanoate
CID 63949097
N-[(3-bromo-2-hept-6-enoxyphenyl)methyl]propan-2-amine
CID 107006128
N-[[3-bromo-2-[2-(3-methylbutoxy)ethoxy]phenyl]methyl]propan-2-amine
CID 61483984
2-[2-bromo-6-[(propan-2-ylamino)methyl]phenoxy]-1-pyrrolidin-1-ylethanone
CID 61390455
N-[[3-bromo-2-(ethoxymethoxy)phenyl]methyl]propan-2-amine
CID 65369454
4-[2-fluoro-6-[(propan-2-ylamino)methyl]phenoxy]-N,N-dimethylbutanamide
CID 115955089
N-[[3-bromo-2-(3-imidazol-1-ylpropoxy)phenyl]methyl]propan-2-amine
CID 61494565
N-[[3-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]propan-2-amine
CID 63500837

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-bromo-6-[(propan-2-ylamino)methyl]phenoxy]butanoate?
The IUPAC name of methyl 4-[2-bromo-6-[(propan-2-ylamino)methyl]phenoxy]butanoate (CID 61390517) is methyl 4-[2-bromo-6-[(propan-2-ylamino)methyl]phenoxy]butanoate.
What is the SMILES notation for methyl 4-[2-bromo-6-[(propan-2-ylamino)methyl]phenoxy]butanoate?
The canonical SMILES for methyl 4-[2-bromo-6-[(propan-2-ylamino)methyl]phenoxy]butanoate is COC(=O)CCCOc1c(Br)cccc1CNC(C)C.
What is the InChIKey of methyl 4-[2-bromo-6-[(propan-2-ylamino)methyl]phenoxy]butanoate?
The InChIKey is RVZRYFQWERWMEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO3/c1-11(2)17-10-12-6-4-7-13(16)15(12)20-9-5-8-14(18)19-3/h4,6-7,11,17H,5,8-10H2,1-3H3.
What are the key properties of methyl 4-[2-bromo-6-[(propan-2-ylamino)methyl]phenoxy]butanoate?
methyl 4-[2-bromo-6-[(propan-2-ylamino)methyl]phenoxy]butanoate has a molecular weight of 344.25 g/mol, XLogP of 3.28, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-bromo-6-[(propan-2-ylamino)methyl]phenoxy]butanoate is sourced from PubChem (CID 61390517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).