1-chloro-4-(dimethylamino)pentane-1,5-diol

C7H16ClNO2 — CID 129013782

IUPAC1-chloro-4-(dimethylamino)pentane-1,5-diol
SMILESCN(C)C(CO)CCC(O)Cl
InChIInChI=1S/C7H16ClNO2/c1-9(2)6(5-10)3-4-7(8)11/h6-7,10-11H,3-5H2,1-2H3
InChIKeyBQJFMACDBXDCDK-UHFFFAOYSA-N
MW181.66 g/mol
LogP0.25
Rot. Bonds5

About 1-chloro-4-(dimethylamino)pentane-1,5-diol

1-chloro-4-(dimethylamino)pentane-1,5-diol (PubChem CID 129013782) has the molecular formula C7H16ClNO2 and a molecular weight of 181.66 g/mol. Its IUPAC name is 1-chloro-4-(dimethylamino)pentane-1,5-diol.

Molecular Properties

Compound Name1-chloro-4-(dimethylamino)pentane-1,5-diol
PubChem CID129013782
Molecular FormulaC7H16ClNO2
Molecular Weight181.66 g/mol
Exact Mass181.09
IUPAC Name1-chloro-4-(dimethylamino)pentane-1,5-diol
SMILESCN(C)C(CO)CCC(O)Cl
InChIInChI=1S/C7H16ClNO2/c1-9(2)6(5-10)3-4-7(8)11/h6-7,10-11H,3-5H2,1-2H3
InChIKeyBQJFMACDBXDCDK-UHFFFAOYSA-N
XLogP0.25
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.66
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-chloro-4-(dimethylamino)pentane-1,5-diol 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-chloro-4-(dimethylamino)pentane-1,5-diol?
The IUPAC name of 1-chloro-4-(dimethylamino)pentane-1,5-diol (CID 129013782) is 1-chloro-4-(dimethylamino)pentane-1,5-diol.
What is the SMILES notation for 1-chloro-4-(dimethylamino)pentane-1,5-diol?
The canonical SMILES for 1-chloro-4-(dimethylamino)pentane-1,5-diol is CN(C)C(CO)CCC(O)Cl.
What is the InChIKey of 1-chloro-4-(dimethylamino)pentane-1,5-diol?
The InChIKey is BQJFMACDBXDCDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16ClNO2/c1-9(2)6(5-10)3-4-7(8)11/h6-7,10-11H,3-5H2,1-2H3.
What are the key properties of 1-chloro-4-(dimethylamino)pentane-1,5-diol?
1-chloro-4-(dimethylamino)pentane-1,5-diol has a molecular weight of 181.66 g/mol, XLogP of 0.25, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-(dimethylamino)pentane-1,5-diol is sourced from PubChem (CID 129013782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).