4-chloro-2,6-bis[(dimethylamino)methyl]phenol;dihydrochloride

C12H21Cl3N2O — CID 131844775

IUPAC4-chloro-2,6-bis[(dimethylamino)methyl]phenol;dihydrochloride
SMILESCN(C)Cc1cc(Cl)cc(CN(C)C)c1O.Cl.Cl
InChIInChI=1S/C12H19ClN2O.2ClH/c1-14(2)7-9-5-11(13)6-10(12(9)16)8-15(3)4;;/h5-6,16H,7-8H2,1-4H3;2*1H
InChIKeyCWFUTZOMFRBHKM-UHFFFAOYSA-N
MW315.67 g/mol
LogP3.01
Rot. Bonds4

About 4-chloro-2,6-bis[(dimethylamino)methyl]phenol;dihydrochloride

4-chloro-2,6-bis[(dimethylamino)methyl]phenol;dihydrochloride (PubChem CID 131844775) has the molecular formula C12H21Cl3N2O and a molecular weight of 315.67 g/mol. Its IUPAC name is 4-chloro-2,6-bis[(dimethylamino)methyl]phenol;dihydrochloride.

Molecular Properties

Compound Name4-chloro-2,6-bis[(dimethylamino)methyl]phenol;dihydrochloride
PubChem CID131844775
Molecular FormulaC12H21Cl3N2O
Molecular Weight315.67 g/mol
Exact Mass314.07
IUPAC Name4-chloro-2,6-bis[(dimethylamino)methyl]phenol;dihydrochloride
SMILESCN(C)Cc1cc(Cl)cc(CN(C)C)c1O.Cl.Cl
InChIInChI=1S/C12H19ClN2O.2ClH/c1-14(2)7-9-5-11(13)6-10(12(9)16)8-15(3)4;;/h5-6,16H,7-8H2,1-4H3;2*1H
InChIKeyCWFUTZOMFRBHKM-UHFFFAOYSA-N
XLogP3.01
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.67
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2,6-bis[(dimethylamino)methyl]phenol;dihydrochloride?
The IUPAC name of 4-chloro-2,6-bis[(dimethylamino)methyl]phenol;dihydrochloride (CID 131844775) is 4-chloro-2,6-bis[(dimethylamino)methyl]phenol;dihydrochloride.
What is the SMILES notation for 4-chloro-2,6-bis[(dimethylamino)methyl]phenol;dihydrochloride?
The canonical SMILES for 4-chloro-2,6-bis[(dimethylamino)methyl]phenol;dihydrochloride is CN(C)Cc1cc(Cl)cc(CN(C)C)c1O.Cl.Cl.
What is the InChIKey of 4-chloro-2,6-bis[(dimethylamino)methyl]phenol;dihydrochloride?
The InChIKey is CWFUTZOMFRBHKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN2O.2ClH/c1-14(2)7-9-5-11(13)6-10(12(9)16)8-15(3)4;;/h5-6,16H,7-8H2,1-4H3;2*1H.
What are the key properties of 4-chloro-2,6-bis[(dimethylamino)methyl]phenol;dihydrochloride?
4-chloro-2,6-bis[(dimethylamino)methyl]phenol;dihydrochloride has a molecular weight of 315.67 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2,6-bis[(dimethylamino)methyl]phenol;dihydrochloride is sourced from PubChem (CID 131844775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).