methyl 2-[[(4-bromophenyl)methylamino]methyl]benzoate

C16H16BrNO2 — CID 60781352

IUPACmethyl 2-[[(4-bromophenyl)methylamino]methyl]benzoate
SMILESCOC(=O)c1ccccc1CNCc1ccc(Br)cc1
InChIInChI=1S/C16H16BrNO2/c1-20-16(19)15-5-3-2-4-13(15)11-18-10-12-6-8-14(17)9-7-12/h2-9,18H,10-11H2,1H3
InChIKeyNIRZKBNYSZTDLA-UHFFFAOYSA-N
MW334.21 g/mol
LogP3.53
Rot. Bonds5

About methyl 2-[[(4-bromophenyl)methylamino]methyl]benzoate

methyl 2-[[(4-bromophenyl)methylamino]methyl]benzoate (PubChem CID 60781352) has the molecular formula C16H16BrNO2 and a molecular weight of 334.21 g/mol. Its IUPAC name is methyl 2-[[(4-bromophenyl)methylamino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[[(4-bromophenyl)methylamino]methyl]benzoate
PubChem CID60781352
Molecular FormulaC16H16BrNO2
Molecular Weight334.21 g/mol
Exact Mass333.04
IUPAC Namemethyl 2-[[(4-bromophenyl)methylamino]methyl]benzoate
SMILESCOC(=O)c1ccccc1CNCc1ccc(Br)cc1
InChIInChI=1S/C16H16BrNO2/c1-20-16(19)15-5-3-2-4-13(15)11-18-10-12-6-8-14(17)9-7-12/h2-9,18H,10-11H2,1H3
InChIKeyNIRZKBNYSZTDLA-UHFFFAOYSA-N
XLogP3.53
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.21
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[[(5-bromo-2-fluorophenyl)methylamino]methyl]benzoate
CID 61299463
methyl 4-[[(4-bromophenyl)methylamino]methyl]benzoate
CID 60685580
methyl 2-[(2-aminoethylamino)methyl]benzoate
CID 60889481
methyl 2-[(2-methylbutylamino)methyl]benzoate
CID 62693703
methyl 2-[[(3-cyanophenyl)methylamino]methyl]benzoate
CID 60917853
2-[[(4-ethylphenyl)methylamino]methyl]benzamide
CID 106899663
ethane;methyl 2-(bromomethyl)benzoate
CID 90979154
ethane;methyl 2-(bromomethyl)benzoate
CID 90986523
methyl 2-[(2-methylsulfanylethylamino)methyl]benzoate
CID 63981770
methyl 2-[[(5-methylfuran-2-yl)methylamino]methyl]benzoate
CID 62524358
methyl 2-[(4-bromo-2-chloroanilino)methyl]benzoate
CID 43774895
1-methoxycarbonyl-2-[(sulfinatoamino)methyl]benzene
CID 66757222

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(4-bromophenyl)methylamino]methyl]benzoate?
The IUPAC name of methyl 2-[[(4-bromophenyl)methylamino]methyl]benzoate (CID 60781352) is methyl 2-[[(4-bromophenyl)methylamino]methyl]benzoate.
What is the SMILES notation for methyl 2-[[(4-bromophenyl)methylamino]methyl]benzoate?
The canonical SMILES for methyl 2-[[(4-bromophenyl)methylamino]methyl]benzoate is COC(=O)c1ccccc1CNCc1ccc(Br)cc1.
What is the InChIKey of methyl 2-[[(4-bromophenyl)methylamino]methyl]benzoate?
The InChIKey is NIRZKBNYSZTDLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO2/c1-20-16(19)15-5-3-2-4-13(15)11-18-10-12-6-8-14(17)9-7-12/h2-9,18H,10-11H2,1H3.
What are the key properties of methyl 2-[[(4-bromophenyl)methylamino]methyl]benzoate?
methyl 2-[[(4-bromophenyl)methylamino]methyl]benzoate has a molecular weight of 334.21 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(4-bromophenyl)methylamino]methyl]benzoate is sourced from PubChem (CID 60781352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).