3-chloro-1-[3-(dimethylamino)phenyl]propane-1,2-diol

C11H16ClNO2 — CID 171862083

IUPAC3-chloro-1-[3-(dimethylamino)phenyl]propane-1,2-diol
SMILESCN(C)c1cccc(C(O)C(O)CCl)c1
InChIInChI=1S/C11H16ClNO2/c1-13(2)9-5-3-4-8(6-9)11(15)10(14)7-12/h3-6,10-11,14-15H,7H2,1-2H3
InChIKeyYLTRGAZCBMNVDK-UHFFFAOYSA-N
MW229.71 g/mol
LogP1.39
Rot. Bonds4

About 3-chloro-1-[3-(dimethylamino)phenyl]propane-1,2-diol

3-chloro-1-[3-(dimethylamino)phenyl]propane-1,2-diol (PubChem CID 171862083) has the molecular formula C11H16ClNO2 and a molecular weight of 229.71 g/mol. Its IUPAC name is 3-chloro-1-[3-(dimethylamino)phenyl]propane-1,2-diol.

Molecular Properties

Compound Name3-chloro-1-[3-(dimethylamino)phenyl]propane-1,2-diol
PubChem CID171862083
Molecular FormulaC11H16ClNO2
Molecular Weight229.71 g/mol
Exact Mass229.09
IUPAC Name3-chloro-1-[3-(dimethylamino)phenyl]propane-1,2-diol
SMILESCN(C)c1cccc(C(O)C(O)CCl)c1
InChIInChI=1S/C11H16ClNO2/c1-13(2)9-5-3-4-8(6-9)11(15)10(14)7-12/h3-6,10-11,14-15H,7H2,1-2H3
InChIKeyYLTRGAZCBMNVDK-UHFFFAOYSA-N
XLogP1.39
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.71
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(dimethylamino)phenyl]-2,2-dimethylpropan-1-ol
CID 105096689
(1R,2R)-3-chloro-1-phenylpropane-1,2-diol
CID 129404895
1-[3-(dimethylamino)phenyl]-3-methylbutan-1-ol
CID 105076156
1-[3-(bromomethyl)phenyl]-3-chloropropane-1,2-diol
CID 171863101
1-[3-(dimethylamino)phenyl]pent-3-yn-1-ol
CID 105082393
[3-(dimethylamino)phenyl]-(methylamino)methanol
CID 59725197
3-amino-1-[3-(dimethylamino)phenyl]propan-1-ol
CID 82605939
3-chloro-1-[3-(ethylaminomethyl)phenyl]propane-1,2-diol
CID 171862449
3-(3-chloro-1,2-dihydroxypropyl)benzenecarboximidamide
CID 171862004
(2,5-dichlorophenyl)-[3-(dimethylamino)phenyl]methanol
CID 105093347
1-[3-(dimethylamino)phenyl]-3-methylbut-3-en-1-ol
CID 105110020
1-(3-anilinophenyl)-3-chloropropane-1,2-diol
CID 171863014

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-[3-(dimethylamino)phenyl]propane-1,2-diol?
The IUPAC name of 3-chloro-1-[3-(dimethylamino)phenyl]propane-1,2-diol (CID 171862083) is 3-chloro-1-[3-(dimethylamino)phenyl]propane-1,2-diol.
What is the SMILES notation for 3-chloro-1-[3-(dimethylamino)phenyl]propane-1,2-diol?
The canonical SMILES for 3-chloro-1-[3-(dimethylamino)phenyl]propane-1,2-diol is CN(C)c1cccc(C(O)C(O)CCl)c1.
What is the InChIKey of 3-chloro-1-[3-(dimethylamino)phenyl]propane-1,2-diol?
The InChIKey is YLTRGAZCBMNVDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClNO2/c1-13(2)9-5-3-4-8(6-9)11(15)10(14)7-12/h3-6,10-11,14-15H,7H2,1-2H3.
What are the key properties of 3-chloro-1-[3-(dimethylamino)phenyl]propane-1,2-diol?
3-chloro-1-[3-(dimethylamino)phenyl]propane-1,2-diol has a molecular weight of 229.71 g/mol, XLogP of 1.39, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-[3-(dimethylamino)phenyl]propane-1,2-diol is sourced from PubChem (CID 171862083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).