2-[(3-amino-4-methoxyphenyl)methylamino]-4-bromobenzamide

C15H16BrN3O2 — CID 114906872

IUPAC2-[(3-amino-4-methoxyphenyl)methylamino]-4-bromobenzamide
SMILESCOc1ccc(CNc2cc(Br)ccc2C(N)=O)cc1N
InChIInChI=1S/C15H16BrN3O2/c1-21-14-5-2-9(6-12(14)17)8-19-13-7-10(16)3-4-11(13)15(18)20/h2-7,19H,8,17H2,1H3,(H2,18,20)
InChIKeyQZHBHGFQTYVQRX-UHFFFAOYSA-N
MW350.22 g/mol
LogP2.75
Rot. Bonds5

About 2-[(3-amino-4-methoxyphenyl)methylamino]-4-bromobenzamide

2-[(3-amino-4-methoxyphenyl)methylamino]-4-bromobenzamide (PubChem CID 114906872) has the molecular formula C15H16BrN3O2 and a molecular weight of 350.22 g/mol. Its IUPAC name is 2-[(3-amino-4-methoxyphenyl)methylamino]-4-bromobenzamide.

Molecular Properties

Compound Name2-[(3-amino-4-methoxyphenyl)methylamino]-4-bromobenzamide
PubChem CID114906872
Molecular FormulaC15H16BrN3O2
Molecular Weight350.22 g/mol
Exact Mass349.04
IUPAC Name2-[(3-amino-4-methoxyphenyl)methylamino]-4-bromobenzamide
SMILESCOc1ccc(CNc2cc(Br)ccc2C(N)=O)cc1N
InChIInChI=1S/C15H16BrN3O2/c1-21-14-5-2-9(6-12(14)17)8-19-13-7-10(16)3-4-11(13)15(18)20/h2-7,19H,8,17H2,1H3,(H2,18,20)
InChIKeyQZHBHGFQTYVQRX-UHFFFAOYSA-N
XLogP2.75
TPSA90.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.22
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(5-bromo-2-methoxyanilino)methyl]benzamide
CID 61059474
4-bromo-1-N-[(3-ethyl-4-methoxyphenyl)methyl]benzene-1,2-diamine
CID 115125451
4-[(5-bromo-2-methoxyanilino)methyl]benzene-1,2-diol
CID 61059476
2,4-dibromo-N-[(3,4-dimethoxyphenyl)methyl]aniline
CID 43683051
4-bromo-2-[(3-methoxyphenyl)methylamino]benzoic acid
CID 114907248
N-[(3-amino-4-methoxyphenyl)methyl]-2-bromo-4-chlorobenzamide
CID 107986307
4-bromo-2-[(2-methoxy-4-pyridinyl)methylamino]benzoic acid
CID 114907362
4-bromo-2-N-[(4-methoxyphenyl)methyl]benzene-1,2-diamine
CID 65343343
N-[(3-amino-4-methoxyphenyl)methyl]-2,2-dimethylbutanamide
CID 62678934
N-[(3-amino-4-methoxyphenyl)methyl]-2-methylpropanamide
CID 60972714
4-bromo-2-[2-(propan-2-ylamino)ethylamino]benzamide
CID 114905463
5-bromo-N-[(4-fluoro-3-methylphenyl)methyl]-2-methoxyaniline
CID 62122161

Frequently Asked Questions

What is the IUPAC name of 2-[(3-amino-4-methoxyphenyl)methylamino]-4-bromobenzamide?
The IUPAC name of 2-[(3-amino-4-methoxyphenyl)methylamino]-4-bromobenzamide (CID 114906872) is 2-[(3-amino-4-methoxyphenyl)methylamino]-4-bromobenzamide.
What is the SMILES notation for 2-[(3-amino-4-methoxyphenyl)methylamino]-4-bromobenzamide?
The canonical SMILES for 2-[(3-amino-4-methoxyphenyl)methylamino]-4-bromobenzamide is COc1ccc(CNc2cc(Br)ccc2C(N)=O)cc1N.
What is the InChIKey of 2-[(3-amino-4-methoxyphenyl)methylamino]-4-bromobenzamide?
The InChIKey is QZHBHGFQTYVQRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN3O2/c1-21-14-5-2-9(6-12(14)17)8-19-13-7-10(16)3-4-11(13)15(18)20/h2-7,19H,8,17H2,1H3,(H2,18,20).
What are the key properties of 2-[(3-amino-4-methoxyphenyl)methylamino]-4-bromobenzamide?
2-[(3-amino-4-methoxyphenyl)methylamino]-4-bromobenzamide has a molecular weight of 350.22 g/mol, XLogP of 2.75, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-amino-4-methoxyphenyl)methylamino]-4-bromobenzamide is sourced from PubChem (CID 114906872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).