1-[[(E)-1-aminobut-1-en-2-yl]amino]-1-bromoethanol

C6H13BrN2O — CID 155409725

IUPAC1-[[(E)-1-aminobut-1-en-2-yl]amino]-1-bromoethanol
SMILESCC/C(=C\N)NC(C)(O)Br
InChIInChI=1S/C6H13BrN2O/c1-3-5(4-8)9-6(2,7)10/h4,9-10H,3,8H2,1-2H3/b5-4+
InChIKeyGOHHRDWZZCVKPY-SNAWJCMRSA-N
MW209.09 g/mol
LogP0.85
Rot. Bonds3

About 1-[[(E)-1-aminobut-1-en-2-yl]amino]-1-bromoethanol

1-[[(E)-1-aminobut-1-en-2-yl]amino]-1-bromoethanol (PubChem CID 155409725) has the molecular formula C6H13BrN2O and a molecular weight of 209.09 g/mol. Its IUPAC name is 1-[[(E)-1-aminobut-1-en-2-yl]amino]-1-bromoethanol.

Molecular Properties

Compound Name1-[[(E)-1-aminobut-1-en-2-yl]amino]-1-bromoethanol
PubChem CID155409725
Molecular FormulaC6H13BrN2O
Molecular Weight209.09 g/mol
Exact Mass208.02
IUPAC Name1-[[(E)-1-aminobut-1-en-2-yl]amino]-1-bromoethanol
SMILESCC/C(=C\N)NC(C)(O)Br
InChIInChI=1S/C6H13BrN2O/c1-3-5(4-8)9-6(2,7)10/h4,9-10H,3,8H2,1-2H3/b5-4+
InChIKeyGOHHRDWZZCVKPY-SNAWJCMRSA-N
XLogP0.85
TPSA58.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.09
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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'}

Analyze 1-[[(E)-1-aminobut-1-en-2-yl]amino]-1-bromoethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[[(E)-1-aminobut-1-en-2-yl]amino]-1-bromoethanol?
The IUPAC name of 1-[[(E)-1-aminobut-1-en-2-yl]amino]-1-bromoethanol (CID 155409725) is 1-[[(E)-1-aminobut-1-en-2-yl]amino]-1-bromoethanol.
What is the SMILES notation for 1-[[(E)-1-aminobut-1-en-2-yl]amino]-1-bromoethanol?
The canonical SMILES for 1-[[(E)-1-aminobut-1-en-2-yl]amino]-1-bromoethanol is CC/C(=C\N)NC(C)(O)Br.
What is the InChIKey of 1-[[(E)-1-aminobut-1-en-2-yl]amino]-1-bromoethanol?
The InChIKey is GOHHRDWZZCVKPY-SNAWJCMRSA-N. The full InChI is InChI=1S/C6H13BrN2O/c1-3-5(4-8)9-6(2,7)10/h4,9-10H,3,8H2,1-2H3/b5-4+.
What are the key properties of 1-[[(E)-1-aminobut-1-en-2-yl]amino]-1-bromoethanol?
1-[[(E)-1-aminobut-1-en-2-yl]amino]-1-bromoethanol has a molecular weight of 209.09 g/mol, XLogP of 0.85, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(E)-1-aminobut-1-en-2-yl]amino]-1-bromoethanol is sourced from PubChem (CID 155409725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).