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

C14H22Cl2N4O2 — CID 91620372

IUPACbis(4-amino-2-(aminomethyl)phenol);dihydrochloride
SMILESCl.Cl.NCc1cc(N)ccc1O.NCc1cc(N)ccc1O
InChIInChI=1S/2C7H10N2O.2ClH/c2*8-4-5-3-6(9)1-2-7(5)10;;/h2*1-3,10H,4,8-9H2;2*1H
InChIKeyVISFQSFGCJEZRW-UHFFFAOYSA-N
MW349.26 g/mol
LogP1.71
Rot. Bonds2

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

bis(4-amino-2-(aminomethyl)phenol);dihydrochloride (PubChem CID 91620372) has the molecular formula C14H22Cl2N4O2 and a molecular weight of 349.26 g/mol. Its IUPAC name is bis(4-amino-2-(aminomethyl)phenol);dihydrochloride.

Molecular Properties

Compound Namebis(4-amino-2-(aminomethyl)phenol);dihydrochloride
PubChem CID91620372
Molecular FormulaC14H22Cl2N4O2
Molecular Weight349.26 g/mol
Exact Mass348.11
IUPAC Namebis(4-amino-2-(aminomethyl)phenol);dihydrochloride
SMILESCl.Cl.NCc1cc(N)ccc1O.NCc1cc(N)ccc1O
InChIInChI=1S/2C7H10N2O.2ClH/c2*8-4-5-3-6(9)1-2-7(5)10;;/h2*1-3,10H,4,8-9H2;2*1H
InChIKeyVISFQSFGCJEZRW-UHFFFAOYSA-N
XLogP1.71
TPSA144.54 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.26
LogP ≤ 51.71
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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 bis(4-amino-2-(aminomethyl)phenol);dihydrochloride?
The IUPAC name of bis(4-amino-2-(aminomethyl)phenol);dihydrochloride (CID 91620372) is bis(4-amino-2-(aminomethyl)phenol);dihydrochloride.
What is the SMILES notation for bis(4-amino-2-(aminomethyl)phenol);dihydrochloride?
The canonical SMILES for bis(4-amino-2-(aminomethyl)phenol);dihydrochloride is Cl.Cl.NCc1cc(N)ccc1O.NCc1cc(N)ccc1O.
What is the InChIKey of bis(4-amino-2-(aminomethyl)phenol);dihydrochloride?
The InChIKey is VISFQSFGCJEZRW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H10N2O.2ClH/c2*8-4-5-3-6(9)1-2-7(5)10;;/h2*1-3,10H,4,8-9H2;2*1H.
What are the key properties of bis(4-amino-2-(aminomethyl)phenol);dihydrochloride?
bis(4-amino-2-(aminomethyl)phenol);dihydrochloride has a molecular weight of 349.26 g/mol, XLogP of 1.71, 2 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-amino-2-(aminomethyl)phenol);dihydrochloride is sourced from PubChem (CID 91620372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).