methyl 4-[4-bromo-2-[(tert-butylamino)methyl]phenoxy]butanoate

C16H24BrNO3 — CID 63057679

IUPACmethyl 4-[4-bromo-2-[(tert-butylamino)methyl]phenoxy]butanoate
SMILESCOC(=O)CCCOc1ccc(Br)cc1CNC(C)(C)C
InChIInChI=1S/C16H24BrNO3/c1-16(2,3)18-11-12-10-13(17)7-8-14(12)21-9-5-6-15(19)20-4/h7-8,10,18H,5-6,9,11H2,1-4H3
InChIKeyOCSJCAIDNILAKC-UHFFFAOYSA-N
MW358.28 g/mol
LogP3.67
Rot. Bonds7

About methyl 4-[4-bromo-2-[(tert-butylamino)methyl]phenoxy]butanoate

methyl 4-[4-bromo-2-[(tert-butylamino)methyl]phenoxy]butanoate (PubChem CID 63057679) has the molecular formula C16H24BrNO3 and a molecular weight of 358.28 g/mol. Its IUPAC name is methyl 4-[4-bromo-2-[(tert-butylamino)methyl]phenoxy]butanoate.

Molecular Properties

Compound Namemethyl 4-[4-bromo-2-[(tert-butylamino)methyl]phenoxy]butanoate
PubChem CID63057679
Molecular FormulaC16H24BrNO3
Molecular Weight358.28 g/mol
Exact Mass357.09
IUPAC Namemethyl 4-[4-bromo-2-[(tert-butylamino)methyl]phenoxy]butanoate
SMILESCOC(=O)CCCOc1ccc(Br)cc1CNC(C)(C)C
InChIInChI=1S/C16H24BrNO3/c1-16(2,3)18-11-12-10-13(17)7-8-14(12)21-9-5-6-15(19)20-4/h7-8,10,18H,5-6,9,11H2,1-4H3
InChIKeyOCSJCAIDNILAKC-UHFFFAOYSA-N
XLogP3.67
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.28
LogP ≤ 53.67
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-[(tert-butylamino)methyl]-4-methylphenoxy]butanoate
CID 63326685
6-[4-bromo-2-[(tert-butylamino)methyl]phenoxy]hexan-1-ol
CID 107702576
methyl 4-(2,4-dibromophenoxy)butanoate
CID 43378226
N-[[5-bromo-2-(3-ethoxypropoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 65176131
methyl 4-(4-bromo-2-fluorophenoxy)butanoate
CID 43378172
methyl 2-[4-bromo-2-[(tert-butylamino)methyl]phenoxy]propanoate
CID 63055987
3-[4-bromo-2-[(tert-butylamino)methyl]phenoxy]-2-methylpropanamide
CID 63058356
methyl 4-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]butanoate
CID 60782506
methyl 3-(2-acetyl-4-bromophenoxy)propanoate
CID 63949521
3-[4-bromo-2-(methylaminomethyl)phenoxy]-N-methylpropanamide
CID 62325278
N-[[5-bromo-2-(3-chloroprop-2-enoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 76983199
3-[2-[(tert-butylamino)methyl]-4-chlorophenoxy]propanamide
CID 63056878

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-bromo-2-[(tert-butylamino)methyl]phenoxy]butanoate?
The IUPAC name of methyl 4-[4-bromo-2-[(tert-butylamino)methyl]phenoxy]butanoate (CID 63057679) is methyl 4-[4-bromo-2-[(tert-butylamino)methyl]phenoxy]butanoate.
What is the SMILES notation for methyl 4-[4-bromo-2-[(tert-butylamino)methyl]phenoxy]butanoate?
The canonical SMILES for methyl 4-[4-bromo-2-[(tert-butylamino)methyl]phenoxy]butanoate is COC(=O)CCCOc1ccc(Br)cc1CNC(C)(C)C.
What is the InChIKey of methyl 4-[4-bromo-2-[(tert-butylamino)methyl]phenoxy]butanoate?
The InChIKey is OCSJCAIDNILAKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrNO3/c1-16(2,3)18-11-12-10-13(17)7-8-14(12)21-9-5-6-15(19)20-4/h7-8,10,18H,5-6,9,11H2,1-4H3.
What are the key properties of methyl 4-[4-bromo-2-[(tert-butylamino)methyl]phenoxy]butanoate?
methyl 4-[4-bromo-2-[(tert-butylamino)methyl]phenoxy]butanoate has a molecular weight of 358.28 g/mol, XLogP of 3.67, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-bromo-2-[(tert-butylamino)methyl]phenoxy]butanoate is sourced from PubChem (CID 63057679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).