4-bromo-N-[2-(3-bromophenoxy)ethyl]butan-1-amine

C12H17Br2NO — CID 106844841

IUPAC4-bromo-N-[2-(3-bromophenoxy)ethyl]butan-1-amine
SMILESBrCCCCNCCOc1cccc(Br)c1
InChIInChI=1S/C12H17Br2NO/c13-6-1-2-7-15-8-9-16-12-5-3-4-11(14)10-12/h3-5,10,15H,1-2,6-9H2
InChIKeyIDAIZJJGYHVDDJ-UHFFFAOYSA-N
MW351.08 g/mol
LogP3.59
Rot. Bonds8

About 4-bromo-N-[2-(3-bromophenoxy)ethyl]butan-1-amine

4-bromo-N-[2-(3-bromophenoxy)ethyl]butan-1-amine (PubChem CID 106844841) has the molecular formula C12H17Br2NO and a molecular weight of 351.08 g/mol. Its IUPAC name is 4-bromo-N-[2-(3-bromophenoxy)ethyl]butan-1-amine.

Molecular Properties

Compound Name4-bromo-N-[2-(3-bromophenoxy)ethyl]butan-1-amine
PubChem CID106844841
Molecular FormulaC12H17Br2NO
Molecular Weight351.08 g/mol
Exact Mass348.97
IUPAC Name4-bromo-N-[2-(3-bromophenoxy)ethyl]butan-1-amine
SMILESBrCCCCNCCOc1cccc(Br)c1
InChIInChI=1S/C12H17Br2NO/c13-6-1-2-7-15-8-9-16-12-5-3-4-11(14)10-12/h3-5,10,15H,1-2,6-9H2
InChIKeyIDAIZJJGYHVDDJ-UHFFFAOYSA-N
XLogP3.59
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.08
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3-bromophenoxy)ethyl]hex-5-yn-1-amine
CID 106211343
4-bromo-N-(2-phenoxyethyl)butan-1-amine
CID 106844867
5-bromo-N-[2-(4-bromophenoxy)ethyl]pentan-1-amine
CID 107320366
N-[2-(3-bromophenoxy)ethyl]butan-1-amine;oxalic acid
CID 2924091
2-[3-(3-bromophenoxy)propylamino]ethanol;oxalic acid
CID 2922414
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CID 114467776
N'-[2-(3-bromophenoxy)ethyl]ethane-1,2-diamine;oxalic acid
CID 2923572
N-benzyl-4-(3-bromophenoxy)butan-1-amine
CID 2183434
3-(3-bromophenoxy)-N-propan-2-ylpropan-1-amine
CID 29015667
3-(3-bromophenoxy)propylcarbamic acid
CID 69086482
1,3-bis(10-bromodecoxy)benzene
CID 11800753
3-[2-(3-bromophenoxy)ethylamino]propane-1,2-diol
CID 66169524

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-(3-bromophenoxy)ethyl]butan-1-amine?
The IUPAC name of 4-bromo-N-[2-(3-bromophenoxy)ethyl]butan-1-amine (CID 106844841) is 4-bromo-N-[2-(3-bromophenoxy)ethyl]butan-1-amine.
What is the SMILES notation for 4-bromo-N-[2-(3-bromophenoxy)ethyl]butan-1-amine?
The canonical SMILES for 4-bromo-N-[2-(3-bromophenoxy)ethyl]butan-1-amine is BrCCCCNCCOc1cccc(Br)c1.
What is the InChIKey of 4-bromo-N-[2-(3-bromophenoxy)ethyl]butan-1-amine?
The InChIKey is IDAIZJJGYHVDDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17Br2NO/c13-6-1-2-7-15-8-9-16-12-5-3-4-11(14)10-12/h3-5,10,15H,1-2,6-9H2.
What are the key properties of 4-bromo-N-[2-(3-bromophenoxy)ethyl]butan-1-amine?
4-bromo-N-[2-(3-bromophenoxy)ethyl]butan-1-amine has a molecular weight of 351.08 g/mol, XLogP of 3.59, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2-(3-bromophenoxy)ethyl]butan-1-amine is sourced from PubChem (CID 106844841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).