4-bromo-N-(2-phenoxyethyl)butan-1-amine

C12H18BrNO — CID 106844867

IUPAC4-bromo-N-(2-phenoxyethyl)butan-1-amine
SMILESBrCCCCNCCOc1ccccc1
InChIInChI=1S/C12H18BrNO/c13-8-4-5-9-14-10-11-15-12-6-2-1-3-7-12/h1-3,6-7,14H,4-5,8-11H2
InChIKeyLUNVQPIPRIETJV-UHFFFAOYSA-N
MW272.19 g/mol
LogP2.83
Rot. Bonds8

About 4-bromo-N-(2-phenoxyethyl)butan-1-amine

4-bromo-N-(2-phenoxyethyl)butan-1-amine (PubChem CID 106844867) has the molecular formula C12H18BrNO and a molecular weight of 272.19 g/mol. Its IUPAC name is 4-bromo-N-(2-phenoxyethyl)butan-1-amine.

Molecular Properties

Compound Name4-bromo-N-(2-phenoxyethyl)butan-1-amine
PubChem CID106844867
Molecular FormulaC12H18BrNO
Molecular Weight272.19 g/mol
Exact Mass271.06
IUPAC Name4-bromo-N-(2-phenoxyethyl)butan-1-amine
SMILESBrCCCCNCCOc1ccccc1
InChIInChI=1S/C12H18BrNO/c13-8-4-5-9-14-10-11-15-12-6-2-1-3-7-12/h1-3,6-7,14H,4-5,8-11H2
InChIKeyLUNVQPIPRIETJV-UHFFFAOYSA-N
XLogP2.83
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.19
LogP ≤ 52.83
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

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4-bromo-N-[2-(3-bromophenoxy)ethyl]butan-1-amine
CID 106844841
N-(2-methoxyethyl)-6-phenoxyhexan-1-amine
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CID 65023904
5-(3-phenoxypropylamino)pentanenitrile
CID 60697093
N-(2-phenoxyethyl)propan-1-amine
CID 6453152
N-(2-fluoroethyl)-2-phenoxyethanamine
CID 80694190
N'-tert-butyl-N-(2-phenoxyethyl)propane-1,3-diamine
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CID 103604921

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(2-phenoxyethyl)butan-1-amine?
The IUPAC name of 4-bromo-N-(2-phenoxyethyl)butan-1-amine (CID 106844867) is 4-bromo-N-(2-phenoxyethyl)butan-1-amine.
What is the SMILES notation for 4-bromo-N-(2-phenoxyethyl)butan-1-amine?
The canonical SMILES for 4-bromo-N-(2-phenoxyethyl)butan-1-amine is BrCCCCNCCOc1ccccc1.
What is the InChIKey of 4-bromo-N-(2-phenoxyethyl)butan-1-amine?
The InChIKey is LUNVQPIPRIETJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO/c13-8-4-5-9-14-10-11-15-12-6-2-1-3-7-12/h1-3,6-7,14H,4-5,8-11H2.
What are the key properties of 4-bromo-N-(2-phenoxyethyl)butan-1-amine?
4-bromo-N-(2-phenoxyethyl)butan-1-amine has a molecular weight of 272.19 g/mol, XLogP of 2.83, 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-phenoxyethyl)butan-1-amine is sourced from PubChem (CID 106844867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).