1-bromo-3-[cyclopropyl(2-hydroxyethyl)amino]propan-2-ol

C8H16BrNO2 — CID 112561451

IUPAC1-bromo-3-[cyclopropyl(2-hydroxyethyl)amino]propan-2-ol
SMILESOCCN(CC(O)CBr)C1CC1
InChIInChI=1S/C8H16BrNO2/c9-5-8(12)6-10(3-4-11)7-1-2-7/h7-8,11-12H,1-6H2
InChIKeyYFYHYVZJCHAWNP-UHFFFAOYSA-N
MW238.12 g/mol
LogP0.20
Rot. Bonds6

About 1-bromo-3-[cyclopropyl(2-hydroxyethyl)amino]propan-2-ol

1-bromo-3-[cyclopropyl(2-hydroxyethyl)amino]propan-2-ol (PubChem CID 112561451) has the molecular formula C8H16BrNO2 and a molecular weight of 238.12 g/mol. Its IUPAC name is 1-bromo-3-[cyclopropyl(2-hydroxyethyl)amino]propan-2-ol.

Molecular Properties

Compound Name1-bromo-3-[cyclopropyl(2-hydroxyethyl)amino]propan-2-ol
PubChem CID112561451
Molecular FormulaC8H16BrNO2
Molecular Weight238.12 g/mol
Exact Mass237.04
IUPAC Name1-bromo-3-[cyclopropyl(2-hydroxyethyl)amino]propan-2-ol
SMILESOCCN(CC(O)CBr)C1CC1
InChIInChI=1S/C8H16BrNO2/c9-5-8(12)6-10(3-4-11)7-1-2-7/h7-8,11-12H,1-6H2
InChIKeyYFYHYVZJCHAWNP-UHFFFAOYSA-N
XLogP0.20
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.12
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-bromo-3-[cyclopropyl(2-hydroxyethyl)amino]propan-2-ol?
The IUPAC name of 1-bromo-3-[cyclopropyl(2-hydroxyethyl)amino]propan-2-ol (CID 112561451) is 1-bromo-3-[cyclopropyl(2-hydroxyethyl)amino]propan-2-ol.
What is the SMILES notation for 1-bromo-3-[cyclopropyl(2-hydroxyethyl)amino]propan-2-ol?
The canonical SMILES for 1-bromo-3-[cyclopropyl(2-hydroxyethyl)amino]propan-2-ol is OCCN(CC(O)CBr)C1CC1.
What is the InChIKey of 1-bromo-3-[cyclopropyl(2-hydroxyethyl)amino]propan-2-ol?
The InChIKey is YFYHYVZJCHAWNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16BrNO2/c9-5-8(12)6-10(3-4-11)7-1-2-7/h7-8,11-12H,1-6H2.
What are the key properties of 1-bromo-3-[cyclopropyl(2-hydroxyethyl)amino]propan-2-ol?
1-bromo-3-[cyclopropyl(2-hydroxyethyl)amino]propan-2-ol has a molecular weight of 238.12 g/mol, XLogP of 0.20, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-[cyclopropyl(2-hydroxyethyl)amino]propan-2-ol is sourced from PubChem (CID 112561451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).