methyl 2-amino-5-[(2-bromophenyl)methoxy]-3-methylbenzoate

C16H16BrNO3 — CID 82803746

IUPACmethyl 2-amino-5-[(2-bromophenyl)methoxy]-3-methylbenzoate
SMILESCOC(=O)c1cc(OCc2ccccc2Br)cc(C)c1N
InChIInChI=1S/C16H16BrNO3/c1-10-7-12(8-13(15(10)18)16(19)20-2)21-9-11-5-3-4-6-14(11)17/h3-8H,9,18H2,1-2H3
InChIKeyIONSFKVHKLXHFW-UHFFFAOYSA-N
MW350.21 g/mol
LogP3.71
Rot. Bonds4

About methyl 2-amino-5-[(2-bromophenyl)methoxy]-3-methylbenzoate

methyl 2-amino-5-[(2-bromophenyl)methoxy]-3-methylbenzoate (PubChem CID 82803746) has the molecular formula C16H16BrNO3 and a molecular weight of 350.21 g/mol. Its IUPAC name is methyl 2-amino-5-[(2-bromophenyl)methoxy]-3-methylbenzoate.

Molecular Properties

Compound Namemethyl 2-amino-5-[(2-bromophenyl)methoxy]-3-methylbenzoate
PubChem CID82803746
Molecular FormulaC16H16BrNO3
Molecular Weight350.21 g/mol
Exact Mass349.03
IUPAC Namemethyl 2-amino-5-[(2-bromophenyl)methoxy]-3-methylbenzoate
SMILESCOC(=O)c1cc(OCc2ccccc2Br)cc(C)c1N
InChIInChI=1S/C16H16BrNO3/c1-10-7-12(8-13(15(10)18)16(19)20-2)21-9-11-5-3-4-6-14(11)17/h3-8H,9,18H2,1-2H3
InChIKeyIONSFKVHKLXHFW-UHFFFAOYSA-N
XLogP3.71
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.21
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-amino-5-[(3-chlorophenyl)methoxy]-3-methylbenzoate
CID 63552597
2-bromo-5-[(2-bromophenyl)methoxy]-1,3-dimethylbenzene
CID 107723747
2-[(4-bromo-3,5-dimethylphenoxy)methyl]benzamide
CID 107723488
2-[(4-bromo-3,5-dimethylphenoxy)methyl]benzoic acid
CID 22687325
2-[2-[(4-bromo-3,5-dimethylphenoxy)methyl]phenyl]acetic acid
CID 107722369
methyl 2-amino-5-iodo-3-methylbenzoate
CID 121230653
methyl 3-bromo-4-(phenoxymethyl)benzoate
CID 957497
methyl 3-bromo-4-[(3,4-dimethylphenoxy)methyl]benzoate
CID 957502
methyl 2-[(2-bromo-4-methylphenoxy)methyl]benzoate
CID 82976395
methyl 2-[(2-bromo-5-methoxy-3-methylphenyl)methoxy]benzoate
CID 118619110
methyl 2-amino-3,5-dimethylbenzoate
CID 10702497
1-[4-[(2-bromophenyl)methoxy]-2-ethylphenyl]ethanone
CID 91864376

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-5-[(2-bromophenyl)methoxy]-3-methylbenzoate?
The IUPAC name of methyl 2-amino-5-[(2-bromophenyl)methoxy]-3-methylbenzoate (CID 82803746) is methyl 2-amino-5-[(2-bromophenyl)methoxy]-3-methylbenzoate.
What is the SMILES notation for methyl 2-amino-5-[(2-bromophenyl)methoxy]-3-methylbenzoate?
The canonical SMILES for methyl 2-amino-5-[(2-bromophenyl)methoxy]-3-methylbenzoate is COC(=O)c1cc(OCc2ccccc2Br)cc(C)c1N.
What is the InChIKey of methyl 2-amino-5-[(2-bromophenyl)methoxy]-3-methylbenzoate?
The InChIKey is IONSFKVHKLXHFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO3/c1-10-7-12(8-13(15(10)18)16(19)20-2)21-9-11-5-3-4-6-14(11)17/h3-8H,9,18H2,1-2H3.
What are the key properties of methyl 2-amino-5-[(2-bromophenyl)methoxy]-3-methylbenzoate?
methyl 2-amino-5-[(2-bromophenyl)methoxy]-3-methylbenzoate has a molecular weight of 350.21 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-5-[(2-bromophenyl)methoxy]-3-methylbenzoate is sourced from PubChem (CID 82803746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).