1-[(3-bromo-2-phenylpropyl)-ethylamino]-2-methylpropan-2-ol

C15H24BrNO — CID 79389825

IUPAC1-[(3-bromo-2-phenylpropyl)-ethylamino]-2-methylpropan-2-ol
SMILESCCN(CC(CBr)c1ccccc1)CC(C)(C)O
InChIInChI=1S/C15H24BrNO/c1-4-17(12-15(2,3)18)11-14(10-16)13-8-6-5-7-9-13/h5-9,14,18H,4,10-12H2,1-3H3
InChIKeyKDNFZLWMFOWIKS-UHFFFAOYSA-N
MW314.27 g/mol
LogP3.26
Rot. Bonds7

About 1-[(3-bromo-2-phenylpropyl)-ethylamino]-2-methylpropan-2-ol

1-[(3-bromo-2-phenylpropyl)-ethylamino]-2-methylpropan-2-ol (PubChem CID 79389825) has the molecular formula C15H24BrNO and a molecular weight of 314.27 g/mol. Its IUPAC name is 1-[(3-bromo-2-phenylpropyl)-ethylamino]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[(3-bromo-2-phenylpropyl)-ethylamino]-2-methylpropan-2-ol
PubChem CID79389825
Molecular FormulaC15H24BrNO
Molecular Weight314.27 g/mol
Exact Mass313.10
IUPAC Name1-[(3-bromo-2-phenylpropyl)-ethylamino]-2-methylpropan-2-ol
SMILESCCN(CC(CBr)c1ccccc1)CC(C)(C)O
InChIInChI=1S/C15H24BrNO/c1-4-17(12-15(2,3)18)11-14(10-16)13-8-6-5-7-9-13/h5-9,14,18H,4,10-12H2,1-3H3
InChIKeyKDNFZLWMFOWIKS-UHFFFAOYSA-N
XLogP3.26
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.27
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-2-phenylpropyl)-ethylamino]-2-methylpropan-2-ol?
The IUPAC name of 1-[(3-bromo-2-phenylpropyl)-ethylamino]-2-methylpropan-2-ol (CID 79389825) is 1-[(3-bromo-2-phenylpropyl)-ethylamino]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[(3-bromo-2-phenylpropyl)-ethylamino]-2-methylpropan-2-ol?
The canonical SMILES for 1-[(3-bromo-2-phenylpropyl)-ethylamino]-2-methylpropan-2-ol is CCN(CC(CBr)c1ccccc1)CC(C)(C)O.
What is the InChIKey of 1-[(3-bromo-2-phenylpropyl)-ethylamino]-2-methylpropan-2-ol?
The InChIKey is KDNFZLWMFOWIKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24BrNO/c1-4-17(12-15(2,3)18)11-14(10-16)13-8-6-5-7-9-13/h5-9,14,18H,4,10-12H2,1-3H3.
What are the key properties of 1-[(3-bromo-2-phenylpropyl)-ethylamino]-2-methylpropan-2-ol?
1-[(3-bromo-2-phenylpropyl)-ethylamino]-2-methylpropan-2-ol has a molecular weight of 314.27 g/mol, XLogP of 3.26, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-2-phenylpropyl)-ethylamino]-2-methylpropan-2-ol is sourced from PubChem (CID 79389825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).