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

C9H18BrNO — CID 112561238

IUPAC1-bromo-3-[cyclopropyl(propyl)amino]propan-2-ol
SMILESCCCN(CC(O)CBr)C1CC1
InChIInChI=1S/C9H18BrNO/c1-2-5-11(8-3-4-8)7-9(12)6-10/h8-9,12H,2-7H2,1H3
InChIKeyJKRYEELANUZVKK-UHFFFAOYSA-N
MW236.15 g/mol
LogP1.62
Rot. Bonds6

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

1-bromo-3-[cyclopropyl(propyl)amino]propan-2-ol (PubChem CID 112561238) has the molecular formula C9H18BrNO and a molecular weight of 236.15 g/mol. Its IUPAC name is 1-bromo-3-[cyclopropyl(propyl)amino]propan-2-ol.

Molecular Properties

Compound Name1-bromo-3-[cyclopropyl(propyl)amino]propan-2-ol
PubChem CID112561238
Molecular FormulaC9H18BrNO
Molecular Weight236.15 g/mol
Exact Mass235.06
IUPAC Name1-bromo-3-[cyclopropyl(propyl)amino]propan-2-ol
SMILESCCCN(CC(O)CBr)C1CC1
InChIInChI=1S/C9H18BrNO/c1-2-5-11(8-3-4-8)7-9(12)6-10/h8-9,12H,2-7H2,1H3
InChIKeyJKRYEELANUZVKK-UHFFFAOYSA-N
XLogP1.62
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.15
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-bromo-3-[cyclopropyl(propyl)amino]propan-2-ol 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-bromo-3-[cyclopropyl(propyl)amino]propan-2-ol?
The IUPAC name of 1-bromo-3-[cyclopropyl(propyl)amino]propan-2-ol (CID 112561238) is 1-bromo-3-[cyclopropyl(propyl)amino]propan-2-ol.
What is the SMILES notation for 1-bromo-3-[cyclopropyl(propyl)amino]propan-2-ol?
The canonical SMILES for 1-bromo-3-[cyclopropyl(propyl)amino]propan-2-ol is CCCN(CC(O)CBr)C1CC1.
What is the InChIKey of 1-bromo-3-[cyclopropyl(propyl)amino]propan-2-ol?
The InChIKey is JKRYEELANUZVKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18BrNO/c1-2-5-11(8-3-4-8)7-9(12)6-10/h8-9,12H,2-7H2,1H3.
What are the key properties of 1-bromo-3-[cyclopropyl(propyl)amino]propan-2-ol?
1-bromo-3-[cyclopropyl(propyl)amino]propan-2-ol has a molecular weight of 236.15 g/mol, XLogP of 1.62, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-[cyclopropyl(propyl)amino]propan-2-ol is sourced from PubChem (CID 112561238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).