4-amino-2-(aminomethyl)phenol;dihydrochloride

C7H12Cl2N2O — CID 5463812

IUPAC4-amino-2-(aminomethyl)phenol;dihydrochloride
SMILESCl.Cl.NCc1cc(N)ccc1O
InChIInChI=1S/C7H10N2O.2ClH/c8-4-5-3-6(9)1-2-7(5)10;;/h1-3,10H,4,8-9H2;2*1H
InChIKeyKNHWFUNNXGJVOZ-UHFFFAOYSA-N
MW211.09 g/mol
LogP1.28
Rot. Bonds1

About 4-amino-2-(aminomethyl)phenol;dihydrochloride

4-amino-2-(aminomethyl)phenol;dihydrochloride (PubChem CID 5463812) has the molecular formula C7H12Cl2N2O and a molecular weight of 211.09 g/mol. Its IUPAC name is 4-amino-2-(aminomethyl)phenol;dihydrochloride.

Molecular Properties

Compound Name4-amino-2-(aminomethyl)phenol;dihydrochloride
PubChem CID5463812
Molecular FormulaC7H12Cl2N2O
Molecular Weight211.09 g/mol
Exact Mass210.03
IUPAC Name4-amino-2-(aminomethyl)phenol;dihydrochloride
SMILESCl.Cl.NCc1cc(N)ccc1O
InChIInChI=1S/C7H10N2O.2ClH/c8-4-5-3-6(9)1-2-7(5)10;;/h1-3,10H,4,8-9H2;2*1H
InChIKeyKNHWFUNNXGJVOZ-UHFFFAOYSA-N
XLogP1.28
TPSA72.27 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.09
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(aminomethyl)phenol;dihydrochloride?
The IUPAC name of 4-amino-2-(aminomethyl)phenol;dihydrochloride (CID 5463812) is 4-amino-2-(aminomethyl)phenol;dihydrochloride.
What is the SMILES notation for 4-amino-2-(aminomethyl)phenol;dihydrochloride?
The canonical SMILES for 4-amino-2-(aminomethyl)phenol;dihydrochloride is Cl.Cl.NCc1cc(N)ccc1O.
What is the InChIKey of 4-amino-2-(aminomethyl)phenol;dihydrochloride?
The InChIKey is KNHWFUNNXGJVOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O.2ClH/c8-4-5-3-6(9)1-2-7(5)10;;/h1-3,10H,4,8-9H2;2*1H.
What are the key properties of 4-amino-2-(aminomethyl)phenol;dihydrochloride?
4-amino-2-(aminomethyl)phenol;dihydrochloride has a molecular weight of 211.09 g/mol, XLogP of 1.28, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(aminomethyl)phenol;dihydrochloride is sourced from PubChem (CID 5463812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).