4-(aminomethyl)benzene-1,3-diol;2,4-dihydroxybenzaldehyde;4-[(E)-hydroxyiminomethyl]benzene-1,3-diol;hydroxylamine;dihydrochloride

C21H27Cl2N3O9 — CID 172988602

IUPAC4-(aminomethyl)benzene-1,3-diol;2,4-dihydroxybenzaldehyde;4-[(E)-hydroxyiminomethyl]benzene-1,3-diol;hydroxylamine;dihydrochloride
SMILESCl.Cl.NCc1ccc(O)cc1O.NO.O/N=C/c1ccc(O)cc1O.O=Cc1ccc(O)cc1O
InChIInChI=1S/C7H7NO3.C7H9NO2.C7H6O3.2ClH.H3NO/c9-6-2-1-5(4-8-11)7(10)3-6;2*8-4-5-1-2-6(9)3-7(5)10;;;1-2/h1-4,9-11H;1-3,9-10H,4,8H2;1-4,9-10H;2*1H;2H,1H2/b8-4+;;;;;
InChIKeyLNOMMAJTPQDRQW-RIOQFGGBSA-N
MW536.37 g/mol
LogP2.55
Rot. Bonds3

About 4-(aminomethyl)benzene-1,3-diol;2,4-dihydroxybenzaldehyde;4-[(E)-hydroxyiminomethyl]benzene-1,3-diol;hydroxylamine;dihydrochloride

4-(aminomethyl)benzene-1,3-diol;2,4-dihydroxybenzaldehyde;4-[(E)-hydroxyiminomethyl]benzene-1,3-diol;hydroxylamine;dihydrochloride (PubChem CID 172988602) has the molecular formula C21H27Cl2N3O9 and a molecular weight of 536.37 g/mol. Its IUPAC name is 4-(aminomethyl)benzene-1,3-diol;2,4-dihydroxybenzaldehyde;4-[(E)-hydroxyiminomethyl]benzene-1,3-diol;hydroxylamine;dihydrochloride.

Molecular Properties

Compound Name4-(aminomethyl)benzene-1,3-diol;2,4-dihydroxybenzaldehyde;4-[(E)-hydroxyiminomethyl]benzene-1,3-diol;hydroxylamine;dihydrochloride
PubChem CID172988602
Molecular FormulaC21H27Cl2N3O9
Molecular Weight536.37 g/mol
Exact Mass535.11
IUPAC Name4-(aminomethyl)benzene-1,3-diol;2,4-dihydroxybenzaldehyde;4-[(E)-hydroxyiminomethyl]benzene-1,3-diol;hydroxylamine;dihydrochloride
SMILESCl.Cl.NCc1ccc(O)cc1O.NO.O/N=C/c1ccc(O)cc1O.O=Cc1ccc(O)cc1O
InChIInChI=1S/C7H7NO3.C7H9NO2.C7H6O3.2ClH.H3NO/c9-6-2-1-5(4-8-11)7(10)3-6;2*8-4-5-1-2-6(9)3-7(5)10;;;1-2/h1-4,9-11H;1-3,9-10H,4,8H2;1-4,9-10H;2*1H;2H,1H2/b8-4+;;;;;
InChIKeyLNOMMAJTPQDRQW-RIOQFGGBSA-N
XLogP2.55
TPSA243.31 Ų
H-Bond Donors10
H-Bond Acceptors12
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500536.37
LogP ≤ 52.55
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(E)-hydroxyiminomethyl]benzene-1,3-diol
CID 135408746
5-hydroxy-2-[(E)-hydroxyiminomethyl]phenolate
CID 135455554
4-(methyliminomethyl)benzene-1,3-diol
CID 136600311
2-[(E)-hydroxyiminomethyl]benzene-1,4-diol
CID 135483979
4-(2-aminoethyl)benzene-1,3-diol;hydrochloride
CID 50988720
2-hydroxy-4-nitrosobenzaldehyde
CID 88927405
4-[2-[2-(aminomethyl)phenyl]ethyl]benzene-1,3-diol
CID 174965062
N,N'-bis[(E)-(2,4-dihydroxyphenyl)methylideneamino]propanediamide
CID 135648812
4-[2,3-diamino-4-(2,4-dihydroxyphenyl)buta-1,3-dienyl]benzene-1,3-diol
CID 154312775
2-(2,4-dihydroxyphenyl)-N'-hydroxyethanimidamide
CID 57270874
2-(hydroxyiminomethyl)-5-methylphenol;iron
CID 175124373
N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-N'-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]butanediamide
CID 135458919

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)benzene-1,3-diol;2,4-dihydroxybenzaldehyde;4-[(E)-hydroxyiminomethyl]benzene-1,3-diol;hydroxylamine;dihydrochloride?
The IUPAC name of 4-(aminomethyl)benzene-1,3-diol;2,4-dihydroxybenzaldehyde;4-[(E)-hydroxyiminomethyl]benzene-1,3-diol;hydroxylamine;dihydrochloride (CID 172988602) is 4-(aminomethyl)benzene-1,3-diol;2,4-dihydroxybenzaldehyde;4-[(E)-hydroxyiminomethyl]benzene-1,3-diol;hydroxylamine;dihydrochloride.
What is the SMILES notation for 4-(aminomethyl)benzene-1,3-diol;2,4-dihydroxybenzaldehyde;4-[(E)-hydroxyiminomethyl]benzene-1,3-diol;hydroxylamine;dihydrochloride?
The canonical SMILES for 4-(aminomethyl)benzene-1,3-diol;2,4-dihydroxybenzaldehyde;4-[(E)-hydroxyiminomethyl]benzene-1,3-diol;hydroxylamine;dihydrochloride is Cl.Cl.NCc1ccc(O)cc1O.NO.O/N=C/c1ccc(O)cc1O.O=Cc1ccc(O)cc1O.
What is the InChIKey of 4-(aminomethyl)benzene-1,3-diol;2,4-dihydroxybenzaldehyde;4-[(E)-hydroxyiminomethyl]benzene-1,3-diol;hydroxylamine;dihydrochloride?
The InChIKey is LNOMMAJTPQDRQW-RIOQFGGBSA-N. The full InChI is InChI=1S/C7H7NO3.C7H9NO2.C7H6O3.2ClH.H3NO/c9-6-2-1-5(4-8-11)7(10)3-6;2*8-4-5-1-2-6(9)3-7(5)10;;;1-2/h1-4,9-11H;1-3,9-10H,4,8H2;1-4,9-10H;2*1H;2H,1H2/b8-4+;;;;;.
What are the key properties of 4-(aminomethyl)benzene-1,3-diol;2,4-dihydroxybenzaldehyde;4-[(E)-hydroxyiminomethyl]benzene-1,3-diol;hydroxylamine;dihydrochloride?
4-(aminomethyl)benzene-1,3-diol;2,4-dihydroxybenzaldehyde;4-[(E)-hydroxyiminomethyl]benzene-1,3-diol;hydroxylamine;dihydrochloride has a molecular weight of 536.37 g/mol, XLogP of 2.55, 3 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)benzene-1,3-diol;2,4-dihydroxybenzaldehyde;4-[(E)-hydroxyiminomethyl]benzene-1,3-diol;hydroxylamine;dihydrochloride is sourced from PubChem (CID 172988602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).