4-chloro-2-[[2-(dimethylamino)ethyl-methylamino]methyl]phenol;bis(2,2,2-trifluoroacetic acid)

C16H21ClF6N2O5 — CID 46907950

IUPAC4-chloro-2-[[2-(dimethylamino)ethyl-methylamino]methyl]phenol;bis(2,2,2-trifluoroacetic acid)
SMILESCN(C)CCN(C)Cc1cc(Cl)ccc1O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C12H19ClN2O.2C2HF3O2/c1-14(2)6-7-15(3)9-10-8-11(13)4-5-12(10)16;2*3-2(4,5)1(6)7/h4-5,8,16H,6-7,9H2,1-3H3;2*(H,6,7)
InChIKeyZBSLYCISOSALLI-UHFFFAOYSA-N
MW470.79 g/mol
LogP3.31
Rot. Bonds5

About 4-chloro-2-[[2-(dimethylamino)ethyl-methylamino]methyl]phenol;bis(2,2,2-trifluoroacetic acid)

4-chloro-2-[[2-(dimethylamino)ethyl-methylamino]methyl]phenol;bis(2,2,2-trifluoroacetic acid) (PubChem CID 46907950) has the molecular formula C16H21ClF6N2O5 and a molecular weight of 470.79 g/mol. Its IUPAC name is 4-chloro-2-[[2-(dimethylamino)ethyl-methylamino]methyl]phenol;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name4-chloro-2-[[2-(dimethylamino)ethyl-methylamino]methyl]phenol;bis(2,2,2-trifluoroacetic acid)
PubChem CID46907950
Molecular FormulaC16H21ClF6N2O5
Molecular Weight470.79 g/mol
Exact Mass470.10
IUPAC Name4-chloro-2-[[2-(dimethylamino)ethyl-methylamino]methyl]phenol;bis(2,2,2-trifluoroacetic acid)
SMILESCN(C)CCN(C)Cc1cc(Cl)ccc1O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C12H19ClN2O.2C2HF3O2/c1-14(2)6-7-15(3)9-10-8-11(13)4-5-12(10)16;2*3-2(4,5)1(6)7/h4-5,8,16H,6-7,9H2,1-3H3;2*(H,6,7)
InChIKeyZBSLYCISOSALLI-UHFFFAOYSA-N
XLogP3.31
TPSA101.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.79
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-aminoethyl(methyl)amino]methyl]-4-chlorophenol
CID 62682725
4-[(5-chloro-2-hydroxyphenyl)methyl-methylamino]butanoic acid
CID 65068329
4-[[(5-chloro-2-hydroxyphenyl)methyl-methylamino]methyl]benzoic acid
CID 65051860
4-chloro-2-[[2-methoxyethyl(methyl)amino]methyl]phenol
CID 46840087
4-chloro-2-(piperidin-1-ylmethyl)phenol;2,2,2-trifluoroacetic acid
CID 46840090
2-[[amino(methyl)amino]methyl]-4-chlorophenol
CID 130033260
2-[tert-butyl-[(5-chloro-2-hydroxyphenyl)methyl]amino]acetic acid
CID 79269154
5-chloro-N-[2-(dimethylamino)ethyl]-2-hydroxy-N-methylbenzamide
CID 63700387
3-[(4-chloro-2-fluorophenyl)methyl-methylamino]propanoic acid
CID 115630959
4-[[(5-chloro-2-fluorophenyl)methyl-methylamino]methyl]benzoic acid
CID 114866855
2-chloro-4-[[2-(dimethylamino)ethyl-methylamino]methyl]phenol
CID 82981146
4-chloro-2-[(dipropylamino)methyl]phenol
CID 82977690

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[[2-(dimethylamino)ethyl-methylamino]methyl]phenol;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 4-chloro-2-[[2-(dimethylamino)ethyl-methylamino]methyl]phenol;bis(2,2,2-trifluoroacetic acid) (CID 46907950) is 4-chloro-2-[[2-(dimethylamino)ethyl-methylamino]methyl]phenol;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 4-chloro-2-[[2-(dimethylamino)ethyl-methylamino]methyl]phenol;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 4-chloro-2-[[2-(dimethylamino)ethyl-methylamino]methyl]phenol;bis(2,2,2-trifluoroacetic acid) is CN(C)CCN(C)Cc1cc(Cl)ccc1O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 4-chloro-2-[[2-(dimethylamino)ethyl-methylamino]methyl]phenol;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is ZBSLYCISOSALLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN2O.2C2HF3O2/c1-14(2)6-7-15(3)9-10-8-11(13)4-5-12(10)16;2*3-2(4,5)1(6)7/h4-5,8,16H,6-7,9H2,1-3H3;2*(H,6,7).
What are the key properties of 4-chloro-2-[[2-(dimethylamino)ethyl-methylamino]methyl]phenol;bis(2,2,2-trifluoroacetic acid)?
4-chloro-2-[[2-(dimethylamino)ethyl-methylamino]methyl]phenol;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 470.79 g/mol, XLogP of 3.31, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[2-(dimethylamino)ethyl-methylamino]methyl]phenol;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 46907950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).