methyl 2-[4-[(4-bromophenyl)methylamino]phenoxy]acetate

C16H16BrNO3 — CID 43676782

IUPACmethyl 2-[4-[(4-bromophenyl)methylamino]phenoxy]acetate
SMILESCOC(=O)COc1ccc(NCc2ccc(Br)cc2)cc1
InChIInChI=1S/C16H16BrNO3/c1-20-16(19)11-21-15-8-6-14(7-9-15)18-10-12-2-4-13(17)5-3-12/h2-9,18H,10-11H2,1H3
InChIKeyWWZNHRWWXQKRSH-UHFFFAOYSA-N
MW350.21 g/mol
LogP3.61
Rot. Bonds6

About methyl 2-[4-[(4-bromophenyl)methylamino]phenoxy]acetate

methyl 2-[4-[(4-bromophenyl)methylamino]phenoxy]acetate (PubChem CID 43676782) has the molecular formula C16H16BrNO3 and a molecular weight of 350.21 g/mol. Its IUPAC name is methyl 2-[4-[(4-bromophenyl)methylamino]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[(4-bromophenyl)methylamino]phenoxy]acetate
PubChem CID43676782
Molecular FormulaC16H16BrNO3
Molecular Weight350.21 g/mol
Exact Mass349.03
IUPAC Namemethyl 2-[4-[(4-bromophenyl)methylamino]phenoxy]acetate
SMILESCOC(=O)COc1ccc(NCc2ccc(Br)cc2)cc1
InChIInChI=1S/C16H16BrNO3/c1-20-16(19)11-21-15-8-6-14(7-9-15)18-10-12-2-4-13(17)5-3-12/h2-9,18H,10-11H2,1H3
InChIKeyWWZNHRWWXQKRSH-UHFFFAOYSA-N
XLogP3.61
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.21
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[4-[(2-bromophenyl)methylamino]phenoxy]acetate
CID 43676822
N-[[4-[(4-bromophenyl)methoxy]phenyl]methyl]-4-methoxyaniline
CID 126121541
methyl 2-[4-[(4-bromo-5-methylthiophen-2-yl)methylamino]phenoxy]acetate
CID 102831915
N-[(4-bromophenyl)methyl]-4-[2-(dimethylamino)ethoxy]aniline
CID 60942295
methyl 2-[4-(iodomethyl)phenoxy]acetate
CID 89385998
methyl 2-[4-[2-(tert-butylamino)ethylamino]phenoxy]acetate
CID 107444896
methyl 2-(4-propylphenoxy)acetate
CID 19911850
methyl 2-[4-[(Z)-[[2-(4-bromoanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 94832752
methyl 2-[4-[(5-methyl-1H-imidazol-4-yl)methylamino]phenoxy]acetate
CID 62748889
ethyl N-[4-[(4-bromophenyl)methylamino]phenyl]carbamate
CID 43703857
2-(4-methylphenoxy)-N-[4-[(4-methylphenyl)methylamino]phenyl]acetamide
CID 112982175
methyl 2-[4-[(prop-2-enylamino)methyl]phenoxy]acetate
CID 18778485

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(4-bromophenyl)methylamino]phenoxy]acetate?
The IUPAC name of methyl 2-[4-[(4-bromophenyl)methylamino]phenoxy]acetate (CID 43676782) is methyl 2-[4-[(4-bromophenyl)methylamino]phenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[(4-bromophenyl)methylamino]phenoxy]acetate?
The canonical SMILES for methyl 2-[4-[(4-bromophenyl)methylamino]phenoxy]acetate is COC(=O)COc1ccc(NCc2ccc(Br)cc2)cc1.
What is the InChIKey of methyl 2-[4-[(4-bromophenyl)methylamino]phenoxy]acetate?
The InChIKey is WWZNHRWWXQKRSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO3/c1-20-16(19)11-21-15-8-6-14(7-9-15)18-10-12-2-4-13(17)5-3-12/h2-9,18H,10-11H2,1H3.
What are the key properties of methyl 2-[4-[(4-bromophenyl)methylamino]phenoxy]acetate?
methyl 2-[4-[(4-bromophenyl)methylamino]phenoxy]acetate has a molecular weight of 350.21 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(4-bromophenyl)methylamino]phenoxy]acetate is sourced from PubChem (CID 43676782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).