2-(2-bromophenyl)-N-(chloromethyl)ethanamine

C9H11BrClN — CID 115263436

IUPAC2-(2-bromophenyl)-N-(chloromethyl)ethanamine
SMILESClCNCCc1ccccc1Br
InChIInChI=1S/C9H11BrClN/c10-9-4-2-1-3-8(9)5-6-12-7-11/h1-4,12H,5-7H2
InChIKeyVMFNGHJDBBZSFW-UHFFFAOYSA-N
MW248.55 g/mol
LogP2.78
Rot. Bonds4

About 2-(2-bromophenyl)-N-(chloromethyl)ethanamine

2-(2-bromophenyl)-N-(chloromethyl)ethanamine (PubChem CID 115263436) has the molecular formula C9H11BrClN and a molecular weight of 248.55 g/mol. Its IUPAC name is 2-(2-bromophenyl)-N-(chloromethyl)ethanamine.

Molecular Properties

Compound Name2-(2-bromophenyl)-N-(chloromethyl)ethanamine
PubChem CID115263436
Molecular FormulaC9H11BrClN
Molecular Weight248.55 g/mol
Exact Mass246.98
IUPAC Name2-(2-bromophenyl)-N-(chloromethyl)ethanamine
SMILESClCNCCc1ccccc1Br
InChIInChI=1S/C9H11BrClN/c10-9-4-2-1-3-8(9)5-6-12-7-11/h1-4,12H,5-7H2
InChIKeyVMFNGHJDBBZSFW-UHFFFAOYSA-N
XLogP2.78
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.55
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N'-[2-(2-bromophenyl)ethyl]-N-methylmethanediamine
CID 115227263
2-(2-bromophenyl)-N-methylethanamine
CID 11964124
N-[2-(2-bromophenyl)ethyl]-N'-propan-2-ylethane-1,2-diamine
CID 115206611
3-[2-(2-bromophenyl)ethylamino]propane-1,2-diol
CID 115122367
N-[2-(2-bromophenyl)ethyl]nitrous amide
CID 169495086
N-[(2-bromophenyl)methyl]-2-(2-methylphenyl)ethanamine
CID 78910561
N-[(2-bromophenyl)methyl]-5-chloropentan-1-amine
CID 107319905
N-[[1-(aminomethyl)cyclopropyl]methyl]-2-(2-bromophenyl)ethanamine
CID 115244360
2-(2-bromophenyl)-N-(piperidin-4-ylmethyl)ethanamine
CID 115210021
N-[2-(2-bromophenyl)ethyl]propane-2-sulfonamide
CID 48945854
4-[2-(2-bromophenyl)ethylamino]-3-hydroxybutanoic acid
CID 115123124
N-[[3-(aminomethyl)oxetan-3-yl]methyl]-2-(2-bromophenyl)ethanamine
CID 115249596

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromophenyl)-N-(chloromethyl)ethanamine?
The IUPAC name of 2-(2-bromophenyl)-N-(chloromethyl)ethanamine (CID 115263436) is 2-(2-bromophenyl)-N-(chloromethyl)ethanamine.
What is the SMILES notation for 2-(2-bromophenyl)-N-(chloromethyl)ethanamine?
The canonical SMILES for 2-(2-bromophenyl)-N-(chloromethyl)ethanamine is ClCNCCc1ccccc1Br.
What is the InChIKey of 2-(2-bromophenyl)-N-(chloromethyl)ethanamine?
The InChIKey is VMFNGHJDBBZSFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrClN/c10-9-4-2-1-3-8(9)5-6-12-7-11/h1-4,12H,5-7H2.
What are the key properties of 2-(2-bromophenyl)-N-(chloromethyl)ethanamine?
2-(2-bromophenyl)-N-(chloromethyl)ethanamine has a molecular weight of 248.55 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromophenyl)-N-(chloromethyl)ethanamine is sourced from PubChem (CID 115263436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).