1-(dichloromethylamino)propan-2-ol

C4H9Cl2NO — CID 57172655

IUPAC1-(dichloromethylamino)propan-2-ol
SMILESCC(O)CNC(Cl)Cl
InChIInChI=1S/C4H9Cl2NO/c1-3(8)2-7-4(5)6/h3-4,7-8H,2H2,1H3
InChIKeyKUFQJDNNEGMYAE-UHFFFAOYSA-N
MW158.03 g/mol
LogP0.72
Rot. Bonds3

About 1-(dichloromethylamino)propan-2-ol

1-(dichloromethylamino)propan-2-ol (PubChem CID 57172655) has the molecular formula C4H9Cl2NO and a molecular weight of 158.03 g/mol. Its IUPAC name is 1-(dichloromethylamino)propan-2-ol.

Molecular Properties

Compound Name1-(dichloromethylamino)propan-2-ol
PubChem CID57172655
Molecular FormulaC4H9Cl2NO
Molecular Weight158.03 g/mol
Exact Mass157.01
IUPAC Name1-(dichloromethylamino)propan-2-ol
SMILESCC(O)CNC(Cl)Cl
InChIInChI=1S/C4H9Cl2NO/c1-3(8)2-7-4(5)6/h3-4,7-8H,2H2,1H3
InChIKeyKUFQJDNNEGMYAE-UHFFFAOYSA-N
XLogP0.72
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.03
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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-(dichloromethylamino)propan-2-ol?
The IUPAC name of 1-(dichloromethylamino)propan-2-ol (CID 57172655) is 1-(dichloromethylamino)propan-2-ol.
What is the SMILES notation for 1-(dichloromethylamino)propan-2-ol?
The canonical SMILES for 1-(dichloromethylamino)propan-2-ol is CC(O)CNC(Cl)Cl.
What is the InChIKey of 1-(dichloromethylamino)propan-2-ol?
The InChIKey is KUFQJDNNEGMYAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9Cl2NO/c1-3(8)2-7-4(5)6/h3-4,7-8H,2H2,1H3.
What are the key properties of 1-(dichloromethylamino)propan-2-ol?
1-(dichloromethylamino)propan-2-ol has a molecular weight of 158.03 g/mol, XLogP of 0.72, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dichloromethylamino)propan-2-ol is sourced from PubChem (CID 57172655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).