methyl 3-bromo-4-[(phenylmethoxyamino)methyl]benzoate

C16H16BrNO3 — CID 102766713

IUPACmethyl 3-bromo-4-[(phenylmethoxyamino)methyl]benzoate
SMILESCOC(=O)c1ccc(CNOCc2ccccc2)c(Br)c1
InChIInChI=1S/C16H16BrNO3/c1-20-16(19)13-7-8-14(15(17)9-13)10-18-21-11-12-5-3-2-4-6-12/h2-9,18H,10-11H2,1H3
InChIKeyVKTRCJQBWZPSGW-UHFFFAOYSA-N
MW350.21 g/mol
LogP3.46
Rot. Bonds6

About methyl 3-bromo-4-[(phenylmethoxyamino)methyl]benzoate

methyl 3-bromo-4-[(phenylmethoxyamino)methyl]benzoate (PubChem CID 102766713) has the molecular formula C16H16BrNO3 and a molecular weight of 350.21 g/mol. Its IUPAC name is methyl 3-bromo-4-[(phenylmethoxyamino)methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-bromo-4-[(phenylmethoxyamino)methyl]benzoate
PubChem CID102766713
Molecular FormulaC16H16BrNO3
Molecular Weight350.21 g/mol
Exact Mass349.03
IUPAC Namemethyl 3-bromo-4-[(phenylmethoxyamino)methyl]benzoate
SMILESCOC(=O)c1ccc(CNOCc2ccccc2)c(Br)c1
InChIInChI=1S/C16H16BrNO3/c1-20-16(19)13-7-8-14(15(17)9-13)10-18-21-11-12-5-3-2-4-6-12/h2-9,18H,10-11H2,1H3
InChIKeyVKTRCJQBWZPSGW-UHFFFAOYSA-N
XLogP3.46
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 ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 3-bromo-4-(methylaminomethyl)benzoate
CID 102766384
methyl 3-bromo-4-phenylmethoxybenzoate
CID 23111814
methyl 3-bromo-4-(phenoxymethyl)benzoate
CID 957497
methyl 3-bromo-4-[[(3-bromophenyl)methylamino]methyl]benzoate
CID 102766566
methyl 3-bromo-4-[(1-phenylethylamino)methyl]benzoate
CID 102766395
3-methyl-4-[(phenylmethoxyamino)methyl]benzamide
CID 114480423
methyl 3-bromo-4-[(2-iodoanilino)methyl]benzoate
CID 102766492
methyl 3-bromo-4-[(2,6-dimethylanilino)methyl]benzoate
CID 102766636
methyl 4-(aminomethyl)-3-bromobenzoate
CID 53419661
methyl 3-bromo-4-[(3-methylanilino)methyl]benzoate
CID 102766392
methyl 3-[(phenylmethoxyamino)methyl]furan-2-carboxylate
CID 82709261
methyl 3-bromo-4-[(3-bromoanilino)methyl]benzoate
CID 102766439

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-4-[(phenylmethoxyamino)methyl]benzoate?
The IUPAC name of methyl 3-bromo-4-[(phenylmethoxyamino)methyl]benzoate (CID 102766713) is methyl 3-bromo-4-[(phenylmethoxyamino)methyl]benzoate.
What is the SMILES notation for methyl 3-bromo-4-[(phenylmethoxyamino)methyl]benzoate?
The canonical SMILES for methyl 3-bromo-4-[(phenylmethoxyamino)methyl]benzoate is COC(=O)c1ccc(CNOCc2ccccc2)c(Br)c1.
What is the InChIKey of methyl 3-bromo-4-[(phenylmethoxyamino)methyl]benzoate?
The InChIKey is VKTRCJQBWZPSGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO3/c1-20-16(19)13-7-8-14(15(17)9-13)10-18-21-11-12-5-3-2-4-6-12/h2-9,18H,10-11H2,1H3.
What are the key properties of methyl 3-bromo-4-[(phenylmethoxyamino)methyl]benzoate?
methyl 3-bromo-4-[(phenylmethoxyamino)methyl]benzoate has a molecular weight of 350.21 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-4-[(phenylmethoxyamino)methyl]benzoate is sourced from PubChem (CID 102766713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).