2-[amino(methyl)amino]-5-bromo-3-methoxyaniline

C8H12BrN3O — CID 144867461

IUPAC2-[amino(methyl)amino]-5-bromo-3-methoxyaniline
SMILESCOc1cc(Br)cc(N)c1N(C)N
InChIInChI=1S/C8H12BrN3O/c1-12(11)8-6(10)3-5(9)4-7(8)13-2/h3-4H,10-11H2,1-2H3
InChIKeyFINJFEWHWKCQJW-UHFFFAOYSA-N
MW246.11 g/mol
LogP1.35
Rot. Bonds2

About 2-[amino(methyl)amino]-5-bromo-3-methoxyaniline

2-[amino(methyl)amino]-5-bromo-3-methoxyaniline (PubChem CID 144867461) has the molecular formula C8H12BrN3O and a molecular weight of 246.11 g/mol. Its IUPAC name is 2-[amino(methyl)amino]-5-bromo-3-methoxyaniline.

Molecular Properties

Compound Name2-[amino(methyl)amino]-5-bromo-3-methoxyaniline
PubChem CID144867461
Molecular FormulaC8H12BrN3O
Molecular Weight246.11 g/mol
Exact Mass245.02
IUPAC Name2-[amino(methyl)amino]-5-bromo-3-methoxyaniline
SMILESCOc1cc(Br)cc(N)c1N(C)N
InChIInChI=1S/C8H12BrN3O/c1-12(11)8-6(10)3-5(9)4-7(8)13-2/h3-4H,10-11H2,1-2H3
InChIKeyFINJFEWHWKCQJW-UHFFFAOYSA-N
XLogP1.35
TPSA64.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.11
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-N1-(3,5-difluorophenyl)-3-methoxybenzene-1,2-diamine
CID 89429120
8-Bromo-7-fluoro-2,3,4,5-tetrahydro-1,5-benzoxazepin-6-amine
CID 126673769
8-bromo-7-fluoro-N-methyl-2,3,4,5-tetrahydro-1,5-benzoxazepin-6-amine
CID 126700722
5-bromo-3-(difluoromethoxy)-2-N-methylbenzene-1,2-diamine
CID 146372327
4-bromo-2-(difluoromethoxy)-N-methyl-6-nitroaniline
CID 146372797
2-[Amino(methyl)amino]-5-bromo-3-(difluoromethoxy)aniline
CID 146413316
3-[2-Amino-4-bromo-6-(difluoromethoxy)anilino]-1-methylcyclobutan-1-ol
CID 169030787
4-Bromo-2-(4,4-difluoropiperidin-1-yl)-6-methoxyaniline
CID 170791501
5-bromo-3-(difluoromethoxy)-1-N-methylbenzene-1,2-diamine
CID 172490290
4-bromo-2-N-(2,2-difluoropropyl)-3-methoxybenzene-1,2-diamine
CID 176198052
4-Bromo-2-(3,3-difluoropyrrolidin-1-yl)-6-methoxyaniline
CID 177820929
4-Bromo-2-methoxy-6-(2-(trifluoromethyl)piperidin-1-yl)aniline
CID 177820935

Frequently Asked Questions

What is the IUPAC name of 2-[amino(methyl)amino]-5-bromo-3-methoxyaniline?
The IUPAC name of 2-[amino(methyl)amino]-5-bromo-3-methoxyaniline (CID 144867461) is 2-[amino(methyl)amino]-5-bromo-3-methoxyaniline.
What is the SMILES notation for 2-[amino(methyl)amino]-5-bromo-3-methoxyaniline?
The canonical SMILES for 2-[amino(methyl)amino]-5-bromo-3-methoxyaniline is COc1cc(Br)cc(N)c1N(C)N.
What is the InChIKey of 2-[amino(methyl)amino]-5-bromo-3-methoxyaniline?
The InChIKey is FINJFEWHWKCQJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BrN3O/c1-12(11)8-6(10)3-5(9)4-7(8)13-2/h3-4H,10-11H2,1-2H3.
What are the key properties of 2-[amino(methyl)amino]-5-bromo-3-methoxyaniline?
2-[amino(methyl)amino]-5-bromo-3-methoxyaniline has a molecular weight of 246.11 g/mol, XLogP of 1.35, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[amino(methyl)amino]-5-bromo-3-methoxyaniline is sourced from PubChem (CID 144867461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).