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

C15H22BrNO3 — CID 63055987

IUPACmethyl 2-[4-bromo-2-[(tert-butylamino)methyl]phenoxy]propanoate
SMILESCOC(=O)C(C)Oc1ccc(Br)cc1CNC(C)(C)C
InChIInChI=1S/C15H22BrNO3/c1-10(14(18)19-5)20-13-7-6-12(16)8-11(13)9-17-15(2,3)4/h6-8,10,17H,9H2,1-5H3
InChIKeyPQQQQULPMHVXFA-UHFFFAOYSA-N
MW344.25 g/mol
LogP3.28
Rot. Bonds5

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

methyl 2-[4-bromo-2-[(tert-butylamino)methyl]phenoxy]propanoate (PubChem CID 63055987) has the molecular formula C15H22BrNO3 and a molecular weight of 344.25 g/mol. Its IUPAC name is methyl 2-[4-bromo-2-[(tert-butylamino)methyl]phenoxy]propanoate.

Molecular Properties

Compound Namemethyl 2-[4-bromo-2-[(tert-butylamino)methyl]phenoxy]propanoate
PubChem CID63055987
Molecular FormulaC15H22BrNO3
Molecular Weight344.25 g/mol
Exact Mass343.08
IUPAC Namemethyl 2-[4-bromo-2-[(tert-butylamino)methyl]phenoxy]propanoate
SMILESCOC(=O)C(C)Oc1ccc(Br)cc1CNC(C)(C)C
InChIInChI=1S/C15H22BrNO3/c1-10(14(18)19-5)20-13-7-6-12(16)8-11(13)9-17-15(2,3)4/h6-8,10,17H,9H2,1-5H3
InChIKeyPQQQQULPMHVXFA-UHFFFAOYSA-N
XLogP3.28
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
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

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Related Compounds

3-[4-bromo-2-[(tert-butylamino)methyl]phenoxy]-2-methylpropanamide
CID 63058356
methyl (2S)-2-(2-acetyl-4-bromophenoxy)propanoate
CID 94158655
methyl 4-[4-bromo-2-[(tert-butylamino)methyl]phenoxy]butanoate
CID 63057679
2-[4-bromo-2-[(propan-2-ylamino)methyl]phenoxy]propanamide
CID 43277599
methyl (2R)-2-(4-bromo-2-chlorophenoxy)propanoate
CID 40721204
2-[4-bromo-2-[(2-methylpropylamino)methyl]phenoxy]propanamide
CID 63057512
ethyl 2-[2-[(tert-butylamino)methyl]phenoxy]propanoate
CID 63062046
2-[2-[(tert-butylamino)methyl]-4-fluorophenoxy]-N,N-dimethylpropanamide
CID 107696657
2-[4-bromo-2-[(propan-2-ylamino)methyl]phenoxy]-N-carbamoylpropanamide
CID 43277601
6-[4-bromo-2-[(tert-butylamino)methyl]phenoxy]hexan-1-ol
CID 107702576
N-[[5-bromo-2-(3-chloroprop-2-enoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 76983199
2-[4-bromo-2-[(propan-2-ylamino)methyl]phenoxy]-N,N-dimethylpropanamide
CID 43277603

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-bromo-2-[(tert-butylamino)methyl]phenoxy]propanoate?
The IUPAC name of methyl 2-[4-bromo-2-[(tert-butylamino)methyl]phenoxy]propanoate (CID 63055987) is methyl 2-[4-bromo-2-[(tert-butylamino)methyl]phenoxy]propanoate.
What is the SMILES notation for methyl 2-[4-bromo-2-[(tert-butylamino)methyl]phenoxy]propanoate?
The canonical SMILES for methyl 2-[4-bromo-2-[(tert-butylamino)methyl]phenoxy]propanoate is COC(=O)C(C)Oc1ccc(Br)cc1CNC(C)(C)C.
What is the InChIKey of methyl 2-[4-bromo-2-[(tert-butylamino)methyl]phenoxy]propanoate?
The InChIKey is PQQQQULPMHVXFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO3/c1-10(14(18)19-5)20-13-7-6-12(16)8-11(13)9-17-15(2,3)4/h6-8,10,17H,9H2,1-5H3.
What are the key properties of methyl 2-[4-bromo-2-[(tert-butylamino)methyl]phenoxy]propanoate?
methyl 2-[4-bromo-2-[(tert-butylamino)methyl]phenoxy]propanoate has a molecular weight of 344.25 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-bromo-2-[(tert-butylamino)methyl]phenoxy]propanoate is sourced from PubChem (CID 63055987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).