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

C15H22BrNO3 — CID 61390551

IUPACmethyl 4-[2-bromo-6-(propylaminomethyl)phenoxy]butanoate
SMILESCCCNCc1cccc(Br)c1OCCCC(=O)OC
InChIInChI=1S/C15H22BrNO3/c1-3-9-17-11-12-6-4-7-13(16)15(12)20-10-5-8-14(18)19-2/h4,6-7,17H,3,5,8-11H2,1-2H3
InChIKeyKNHIFKOJMXICEN-UHFFFAOYSA-N
MW344.25 g/mol
LogP3.28
Rot. Bonds9

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

methyl 4-[2-bromo-6-(propylaminomethyl)phenoxy]butanoate (PubChem CID 61390551) has the molecular formula C15H22BrNO3 and a molecular weight of 344.25 g/mol. Its IUPAC name is methyl 4-[2-bromo-6-(propylaminomethyl)phenoxy]butanoate.

Molecular Properties

Compound Namemethyl 4-[2-bromo-6-(propylaminomethyl)phenoxy]butanoate
PubChem CID61390551
Molecular FormulaC15H22BrNO3
Molecular Weight344.25 g/mol
Exact Mass343.08
IUPAC Namemethyl 4-[2-bromo-6-(propylaminomethyl)phenoxy]butanoate
SMILESCCCNCc1cccc(Br)c1OCCCC(=O)OC
InChIInChI=1S/C15H22BrNO3/c1-3-9-17-11-12-6-4-7-13(16)15(12)20-10-5-8-14(18)19-2/h4,6-7,17H,3,5,8-11H2,1-2H3
InChIKeyKNHIFKOJMXICEN-UHFFFAOYSA-N
XLogP3.28
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
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'}

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Related Compounds

methyl 4-[2-chloro-6-(propylaminomethyl)phenoxy]butanoate
CID 115953074
methyl 3-[2-bromo-6-(ethylaminomethyl)phenoxy]propanoate
CID 63949097
3-[2-bromo-6-(propylaminomethyl)phenoxy]-N-ethylpropanamide
CID 62325837
methyl 4-[2-bromo-6-[(propan-2-ylamino)methyl]phenoxy]butanoate
CID 61390517
methyl 3-[2-methyl-6-(propylaminomethyl)phenoxy]propanoate
CID 112609166
N-[[3-bromo-2-(2-propoxyethoxy)phenyl]methyl]propan-1-amine
CID 106450010
N-[[3-bromo-2-[2-(dimethylamino)ethoxy]phenyl]methyl]propan-1-amine
CID 61390702
N-[(3-bromo-2-pentoxyphenyl)methyl]ethanamine
CID 55133993
N-[[3-bromo-2-[2-(diethylamino)ethoxy]phenyl]methyl]propan-1-amine
CID 61390561
methyl 4-[2-ethoxy-6-(ethylaminomethyl)phenoxy]butanoate
CID 60880960
N-[[3-bromo-2-(2-pyridin-4-ylethoxy)phenyl]methyl]propan-1-amine
CID 61390601
N-[(3-bromo-2-prop-2-ynoxyphenyl)methyl]propan-1-amine
CID 61390672

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-bromo-6-(propylaminomethyl)phenoxy]butanoate?
The IUPAC name of methyl 4-[2-bromo-6-(propylaminomethyl)phenoxy]butanoate (CID 61390551) is methyl 4-[2-bromo-6-(propylaminomethyl)phenoxy]butanoate.
What is the SMILES notation for methyl 4-[2-bromo-6-(propylaminomethyl)phenoxy]butanoate?
The canonical SMILES for methyl 4-[2-bromo-6-(propylaminomethyl)phenoxy]butanoate is CCCNCc1cccc(Br)c1OCCCC(=O)OC.
What is the InChIKey of methyl 4-[2-bromo-6-(propylaminomethyl)phenoxy]butanoate?
The InChIKey is KNHIFKOJMXICEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO3/c1-3-9-17-11-12-6-4-7-13(16)15(12)20-10-5-8-14(18)19-2/h4,6-7,17H,3,5,8-11H2,1-2H3.
What are the key properties of methyl 4-[2-bromo-6-(propylaminomethyl)phenoxy]butanoate?
methyl 4-[2-bromo-6-(propylaminomethyl)phenoxy]butanoate has a molecular weight of 344.25 g/mol, XLogP of 3.28, 9 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-(propylaminomethyl)phenoxy]butanoate is sourced from PubChem (CID 61390551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).