2-[amino(bromo)methyl]aniline

C7H9BrN2 — CID 174846455

IUPAC2-[amino(bromo)methyl]aniline
SMILESNc1ccccc1C(N)Br
InChIInChI=1S/C7H9BrN2/c8-7(10)5-3-1-2-4-6(5)9/h1-4,7H,9-10H2
InChIKeyRVRNBHKNHKGLSU-UHFFFAOYSA-N
MW201.07 g/mol
LogP1.62
Rot. Bonds1

About 2-[amino(bromo)methyl]aniline

2-[amino(bromo)methyl]aniline (PubChem CID 174846455) has the molecular formula C7H9BrN2 and a molecular weight of 201.07 g/mol. Its IUPAC name is 2-[amino(bromo)methyl]aniline.

Molecular Properties

Compound Name2-[amino(bromo)methyl]aniline
PubChem CID174846455
Molecular FormulaC7H9BrN2
Molecular Weight201.07 g/mol
Exact Mass199.99
IUPAC Name2-[amino(bromo)methyl]aniline
SMILESNc1ccccc1C(N)Br
InChIInChI=1S/C7H9BrN2/c8-7(10)5-3-1-2-4-6(5)9/h1-4,7H,9-10H2
InChIKeyRVRNBHKNHKGLSU-UHFFFAOYSA-N
XLogP1.62
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.07
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[amino(bromo)methyl]aniline?
The IUPAC name of 2-[amino(bromo)methyl]aniline (CID 174846455) is 2-[amino(bromo)methyl]aniline.
What is the SMILES notation for 2-[amino(bromo)methyl]aniline?
The canonical SMILES for 2-[amino(bromo)methyl]aniline is Nc1ccccc1C(N)Br.
What is the InChIKey of 2-[amino(bromo)methyl]aniline?
The InChIKey is RVRNBHKNHKGLSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BrN2/c8-7(10)5-3-1-2-4-6(5)9/h1-4,7H,9-10H2.
What are the key properties of 2-[amino(bromo)methyl]aniline?
2-[amino(bromo)methyl]aniline has a molecular weight of 201.07 g/mol, XLogP of 1.62, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[amino(bromo)methyl]aniline is sourced from PubChem (CID 174846455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).