3-amino-2-[(dimethylamino)methyl]phenol;dihydrochloride

C9H16Cl2N2O — CID 2827444

IUPAC3-amino-2-[(dimethylamino)methyl]phenol;dihydrochloride
SMILESCN(C)Cc1c(N)cccc1O.Cl.Cl
InChIInChI=1S/C9H14N2O.2ClH/c1-11(2)6-7-8(10)4-3-5-9(7)12;;/h3-5,12H,6,10H2,1-2H3;2*1H
InChIKeyFCCCLHIGDKZHHF-UHFFFAOYSA-N
MW239.15 g/mol
LogP1.88
Rot. Bonds2

About 3-amino-2-[(dimethylamino)methyl]phenol;dihydrochloride

3-amino-2-[(dimethylamino)methyl]phenol;dihydrochloride (PubChem CID 2827444) has the molecular formula C9H16Cl2N2O and a molecular weight of 239.15 g/mol. Its IUPAC name is 3-amino-2-[(dimethylamino)methyl]phenol;dihydrochloride.

Molecular Properties

Compound Name3-amino-2-[(dimethylamino)methyl]phenol;dihydrochloride
PubChem CID2827444
Molecular FormulaC9H16Cl2N2O
Molecular Weight239.15 g/mol
Exact Mass238.06
IUPAC Name3-amino-2-[(dimethylamino)methyl]phenol;dihydrochloride
SMILESCN(C)Cc1c(N)cccc1O.Cl.Cl
InChIInChI=1S/C9H14N2O.2ClH/c1-11(2)6-7-8(10)4-3-5-9(7)12;;/h3-5,12H,6,10H2,1-2H3;2*1H
InChIKeyFCCCLHIGDKZHHF-UHFFFAOYSA-N
XLogP1.88
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.15
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[(dimethylamino)methyl]phenol;dihydrochloride?
The IUPAC name of 3-amino-2-[(dimethylamino)methyl]phenol;dihydrochloride (CID 2827444) is 3-amino-2-[(dimethylamino)methyl]phenol;dihydrochloride.
What is the SMILES notation for 3-amino-2-[(dimethylamino)methyl]phenol;dihydrochloride?
The canonical SMILES for 3-amino-2-[(dimethylamino)methyl]phenol;dihydrochloride is CN(C)Cc1c(N)cccc1O.Cl.Cl.
What is the InChIKey of 3-amino-2-[(dimethylamino)methyl]phenol;dihydrochloride?
The InChIKey is FCCCLHIGDKZHHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O.2ClH/c1-11(2)6-7-8(10)4-3-5-9(7)12;;/h3-5,12H,6,10H2,1-2H3;2*1H.
What are the key properties of 3-amino-2-[(dimethylamino)methyl]phenol;dihydrochloride?
3-amino-2-[(dimethylamino)methyl]phenol;dihydrochloride has a molecular weight of 239.15 g/mol, XLogP of 1.88, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[(dimethylamino)methyl]phenol;dihydrochloride is sourced from PubChem (CID 2827444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).