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

Name: Methyl 2-amino-5-[(3-bromophenyl)methyl-methylamino]benzoate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₁₆H₁₇BrN₂O₂ — CID 63423524

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

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 Name	Methyl 2-amino-5-[(3-bromophenyl)methyl-methylamino]benzoate
PubChem CID	63423524
Molecular Formula	C₁₆H₁₇BrN₂O₂
Molecular Weight	349.23 g/mol
Exact Mass	348.05
IUPAC Name	methyl 2-amino-5-[(3-bromophenyl)methyl-methylamino]benzoate
SMILES	COC(=O)c1cc(N(C)Cc2cccc(Br)c2)ccc1N
InChI	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
InChIKey	ABQULAJJAGDWSU-UHFFFAOYSA-N
XLogP	3.45
TPSA	55.56 Å²
H-Bond Donors	1
H-Bond Acceptors	4
Rotatable Bonds	4
Heavy Atoms	21
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	349.23
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

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).

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Sources

PubChem CID 63423524 — identifiers, structure, computed properties (public domain)

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