4-chloro-2-[[2-(dimethylamino)ethyl-methylamino]methyl]phenol

C12H19ClN2O — CID 782406

IUPAC4-chloro-2-[[2-(dimethylamino)ethyl-methylamino]methyl]phenol
SMILESCN(C)CCN(C)Cc1cc(Cl)ccc1O
InChIInChI=1S/C12H19ClN2O/c1-14(2)6-7-15(3)9-10-8-11(13)4-5-12(10)16/h4-5,8,16H,6-7,9H2,1-3H3
InChIKeyYRZZDSDKMZJWIU-UHFFFAOYSA-N
MW242.75 g/mol
LogP2.04
Rot. Bonds5

About 4-chloro-2-[[2-(dimethylamino)ethyl-methylamino]methyl]phenol

4-chloro-2-[[2-(dimethylamino)ethyl-methylamino]methyl]phenol (PubChem CID 782406) has the molecular formula C12H19ClN2O and a molecular weight of 242.75 g/mol. Its IUPAC name is 4-chloro-2-[[2-(dimethylamino)ethyl-methylamino]methyl]phenol.

Molecular Properties

Compound Name4-chloro-2-[[2-(dimethylamino)ethyl-methylamino]methyl]phenol
PubChem CID782406
Molecular FormulaC12H19ClN2O
Molecular Weight242.75 g/mol
Exact Mass242.12
IUPAC Name4-chloro-2-[[2-(dimethylamino)ethyl-methylamino]methyl]phenol
SMILESCN(C)CCN(C)Cc1cc(Cl)ccc1O
InChIInChI=1S/C12H19ClN2O/c1-14(2)6-7-15(3)9-10-8-11(13)4-5-12(10)16/h4-5,8,16H,6-7,9H2,1-3H3
InChIKeyYRZZDSDKMZJWIU-UHFFFAOYSA-N
XLogP2.04
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.75
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze 4-chloro-2-[[2-(dimethylamino)ethyl-methylamino]methyl]phenol 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 4-chloro-2-[[2-(dimethylamino)ethyl-methylamino]methyl]phenol?
The IUPAC name of 4-chloro-2-[[2-(dimethylamino)ethyl-methylamino]methyl]phenol (CID 782406) is 4-chloro-2-[[2-(dimethylamino)ethyl-methylamino]methyl]phenol.
What is the SMILES notation for 4-chloro-2-[[2-(dimethylamino)ethyl-methylamino]methyl]phenol?
The canonical SMILES for 4-chloro-2-[[2-(dimethylamino)ethyl-methylamino]methyl]phenol is CN(C)CCN(C)Cc1cc(Cl)ccc1O.
What is the InChIKey of 4-chloro-2-[[2-(dimethylamino)ethyl-methylamino]methyl]phenol?
The InChIKey is YRZZDSDKMZJWIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN2O/c1-14(2)6-7-15(3)9-10-8-11(13)4-5-12(10)16/h4-5,8,16H,6-7,9H2,1-3H3.
What are the key properties of 4-chloro-2-[[2-(dimethylamino)ethyl-methylamino]methyl]phenol?
4-chloro-2-[[2-(dimethylamino)ethyl-methylamino]methyl]phenol has a molecular weight of 242.75 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[2-(dimethylamino)ethyl-methylamino]methyl]phenol is sourced from PubChem (CID 782406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).