methyl 2-amino-5-[(3-bromophenyl)methyl-methylamino]benzoate

C16H17BrN2O2 — CID 63423524

IUPACmethyl 2-amino-5-[(3-bromophenyl)methyl-methylamino]benzoate
SMILESCOC(=O)c1cc(N(C)Cc2cccc(Br)c2)ccc1N
InChIInChI=1S/C16H17BrN2O2/c1-19(10-11-4-3-5-12(17)8-11)13-6-7-15(18)14(9-13)16(20)21-2/h3-9H,10,18H2,1-2H3
InChIKeyABQULAJJAGDWSU-UHFFFAOYSA-N
MW349.23 g/mol
LogP3.45
Rot. Bonds4

About methyl 2-amino-5-[(3-bromophenyl)methyl-methylamino]benzoate

methyl 2-amino-5-[(3-bromophenyl)methyl-methylamino]benzoate (PubChem CID 63423524) has the molecular formula C16H17BrN2O2 and a molecular weight of 349.23 g/mol. Its IUPAC name is methyl 2-amino-5-[(3-bromophenyl)methyl-methylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-amino-5-[(3-bromophenyl)methyl-methylamino]benzoate
PubChem CID63423524
Molecular FormulaC16H17BrN2O2
Molecular Weight349.23 g/mol
Exact Mass348.05
IUPAC Namemethyl 2-amino-5-[(3-bromophenyl)methyl-methylamino]benzoate
SMILESCOC(=O)c1cc(N(C)Cc2cccc(Br)c2)ccc1N
InChIInChI=1S/C16H17BrN2O2/c1-19(10-11-4-3-5-12(17)8-11)13-6-7-15(18)14(9-13)16(20)21-2/h3-9H,10,18H2,1-2H3
InChIKeyABQULAJJAGDWSU-UHFFFAOYSA-N
XLogP3.45
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.23
LogP ≤ 53.45
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

2-amino-5-[(3-bromophenyl)methyl-methylamino]benzamide
CID 61416275
methyl 3-amino-5-[(3-bromophenyl)methyl-methylamino]thiophene-2-carboxylate
CID 103526608
methyl 2-amino-5-[benzyl(ethyl)amino]benzoate
CID 61307302
2-bromo-4-[(3-bromophenyl)methyl-methylamino]benzenecarboximidamide
CID 107279167
methyl 2-amino-5-bromobenzoate;hydrobromide
CID 162716594
3-amino-4-[(3-bromophenyl)methyl-methylamino]benzamide
CID 61415810
5-amino-2-[(3-bromophenyl)methyl-methylamino]benzoic acid
CID 61416177
methyl 2-amino-5-[cyclohexylmethyl(methyl)amino]benzoate
CID 63423207
1-[2-amino-5-[(4-ethylphenyl)methyl-methylamino]phenyl]ethanone
CID 104612404
N-[(3-bromophenyl)methyl]-N,3-dimethylaniline
CID 55193940
N-[(3-bromophenyl)methyl]-N,3-dimethyl-4-(methylaminomethyl)aniline
CID 62134209
5-[(3-bromophenyl)methyl-methylamino]-N'-hydroxypyridine-2-carboximidamide
CID 136990531

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-5-[(3-bromophenyl)methyl-methylamino]benzoate?
The IUPAC name of methyl 2-amino-5-[(3-bromophenyl)methyl-methylamino]benzoate (CID 63423524) is methyl 2-amino-5-[(3-bromophenyl)methyl-methylamino]benzoate.
What is the SMILES notation for methyl 2-amino-5-[(3-bromophenyl)methyl-methylamino]benzoate?
The canonical SMILES for methyl 2-amino-5-[(3-bromophenyl)methyl-methylamino]benzoate is COC(=O)c1cc(N(C)Cc2cccc(Br)c2)ccc1N.
What is the InChIKey of methyl 2-amino-5-[(3-bromophenyl)methyl-methylamino]benzoate?
The InChIKey is ABQULAJJAGDWSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2O2/c1-19(10-11-4-3-5-12(17)8-11)13-6-7-15(18)14(9-13)16(20)21-2/h3-9H,10,18H2,1-2H3.
What are the key properties of methyl 2-amino-5-[(3-bromophenyl)methyl-methylamino]benzoate?
methyl 2-amino-5-[(3-bromophenyl)methyl-methylamino]benzoate has a molecular weight of 349.23 g/mol, XLogP of 3.45, 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-[(3-bromophenyl)methyl-methylamino]benzoate is sourced from PubChem (CID 63423524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).