1-(1-bromoethylamino)ethanol

C4H10BrNO — CID 174881893

IUPAC1-(1-bromoethylamino)ethanol
SMILESCC(O)NC(C)Br
InChIInChI=1S/C4H10BrNO/c1-3(5)6-4(2)7/h3-4,6-7H,1-2H3
InChIKeyXHAWXRDESNXVSB-UHFFFAOYSA-N
MW168.03 g/mol
LogP0.66
Rot. Bonds2

About 1-(1-bromoethylamino)ethanol

1-(1-bromoethylamino)ethanol (PubChem CID 174881893) has the molecular formula C4H10BrNO and a molecular weight of 168.03 g/mol. Its IUPAC name is 1-(1-bromoethylamino)ethanol.

Molecular Properties

Compound Name1-(1-bromoethylamino)ethanol
PubChem CID174881893
Molecular FormulaC4H10BrNO
Molecular Weight168.03 g/mol
Exact Mass166.99
IUPAC Name1-(1-bromoethylamino)ethanol
SMILESCC(O)NC(C)Br
InChIInChI=1S/C4H10BrNO/c1-3(5)6-4(2)7/h3-4,6-7H,1-2H3
InChIKeyXHAWXRDESNXVSB-UHFFFAOYSA-N
XLogP0.66
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.03
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1-bromoethylamino)ethanol?
The IUPAC name of 1-(1-bromoethylamino)ethanol (CID 174881893) is 1-(1-bromoethylamino)ethanol.
What is the SMILES notation for 1-(1-bromoethylamino)ethanol?
The canonical SMILES for 1-(1-bromoethylamino)ethanol is CC(O)NC(C)Br.
What is the InChIKey of 1-(1-bromoethylamino)ethanol?
The InChIKey is XHAWXRDESNXVSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10BrNO/c1-3(5)6-4(2)7/h3-4,6-7H,1-2H3.
What are the key properties of 1-(1-bromoethylamino)ethanol?
1-(1-bromoethylamino)ethanol has a molecular weight of 168.03 g/mol, XLogP of 0.66, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-bromoethylamino)ethanol is sourced from PubChem (CID 174881893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).