2-(1-amino-2-methoxyethyl)-5-bromoaniline

C9H13BrN2O — CID 130043001

IUPAC2-(1-amino-2-methoxyethyl)-5-bromoaniline
SMILESCOCC(N)c1ccc(Br)cc1N
InChIInChI=1S/C9H13BrN2O/c1-13-5-9(12)7-3-2-6(10)4-8(7)11/h2-4,9H,5,11-12H2,1H3
InChIKeyOKSJVYJKFYHXPA-UHFFFAOYSA-N
MW245.12 g/mol
LogP1.68
Rot. Bonds3

About 2-(1-amino-2-methoxyethyl)-5-bromoaniline

2-(1-amino-2-methoxyethyl)-5-bromoaniline (PubChem CID 130043001) has the molecular formula C9H13BrN2O and a molecular weight of 245.12 g/mol. Its IUPAC name is 2-(1-amino-2-methoxyethyl)-5-bromoaniline.

Molecular Properties

Compound Name2-(1-amino-2-methoxyethyl)-5-bromoaniline
PubChem CID130043001
Molecular FormulaC9H13BrN2O
Molecular Weight245.12 g/mol
Exact Mass244.02
IUPAC Name2-(1-amino-2-methoxyethyl)-5-bromoaniline
SMILESCOCC(N)c1ccc(Br)cc1N
InChIInChI=1S/C9H13BrN2O/c1-13-5-9(12)7-3-2-6(10)4-8(7)11/h2-4,9H,5,11-12H2,1H3
InChIKeyOKSJVYJKFYHXPA-UHFFFAOYSA-N
XLogP1.68
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.12
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-bromo-2-fluorophenyl)-2-methoxyethanamine
CID 112693311
(1R)-1-(4-bromo-2-chlorophenyl)-2-methoxyethanamine
CID 130839573
(3S)-3-amino-3-(2-amino-4-bromophenyl)propanenitrile
CID 130634465
(1S)-1-(4-bromophenyl)-2-methoxyethanamine
CID 95448248
(1S)-1-(3,5-dibromophenyl)-2-methoxyethanamine
CID 131077040
1-(2,3-dibromophenyl)-2-methoxyethanamine
CID 130043522
(1R)-1-amino-1-(2-amino-4-bromophenyl)propan-2-ol
CID 130943677
1-(2-amino-4-bromophenyl)propan-1-ol
CID 105487447
(1S)-1-(4-bromofuran-2-yl)-2-methoxyethanamine
CID 130699456
methyl 2-(2-amino-4-bromophenyl)butanoate
CID 143694344
1-(2,4-dibromophenyl)-2-propan-2-yloxyethanamine
CID 107946374
4-bromo-2-(1-methoxypropan-2-yloxy)aniline
CID 65342707

Frequently Asked Questions

What is the IUPAC name of 2-(1-amino-2-methoxyethyl)-5-bromoaniline?
The IUPAC name of 2-(1-amino-2-methoxyethyl)-5-bromoaniline (CID 130043001) is 2-(1-amino-2-methoxyethyl)-5-bromoaniline.
What is the SMILES notation for 2-(1-amino-2-methoxyethyl)-5-bromoaniline?
The canonical SMILES for 2-(1-amino-2-methoxyethyl)-5-bromoaniline is COCC(N)c1ccc(Br)cc1N.
What is the InChIKey of 2-(1-amino-2-methoxyethyl)-5-bromoaniline?
The InChIKey is OKSJVYJKFYHXPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN2O/c1-13-5-9(12)7-3-2-6(10)4-8(7)11/h2-4,9H,5,11-12H2,1H3.
What are the key properties of 2-(1-amino-2-methoxyethyl)-5-bromoaniline?
2-(1-amino-2-methoxyethyl)-5-bromoaniline has a molecular weight of 245.12 g/mol, XLogP of 1.68, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-amino-2-methoxyethyl)-5-bromoaniline is sourced from PubChem (CID 130043001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).