3,4-diamino-2-hexyl-6-hydroxybenzaldehyde

C13H20N2O2 — CID 87391118

IUPAC3,4-diamino-2-hexyl-6-hydroxybenzaldehyde
SMILESCCCCCCc1c(N)c(N)cc(O)c1C=O
InChIInChI=1S/C13H20N2O2/c1-2-3-4-5-6-9-10(8-16)12(17)7-11(14)13(9)15/h7-8,17H,2-6,14-15H2,1H3
InChIKeyZIFLHNPIFOFNSG-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.49
Rot. Bonds6

About 3,4-diamino-2-hexyl-6-hydroxybenzaldehyde

3,4-diamino-2-hexyl-6-hydroxybenzaldehyde (PubChem CID 87391118) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is 3,4-diamino-2-hexyl-6-hydroxybenzaldehyde.

Molecular Properties

Compound Name3,4-diamino-2-hexyl-6-hydroxybenzaldehyde
PubChem CID87391118
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Name3,4-diamino-2-hexyl-6-hydroxybenzaldehyde
SMILESCCCCCCc1c(N)c(N)cc(O)c1C=O
InChIInChI=1S/C13H20N2O2/c1-2-3-4-5-6-9-10(8-16)12(17)7-11(14)13(9)15/h7-8,17H,2-6,14-15H2,1H3
InChIKeyZIFLHNPIFOFNSG-UHFFFAOYSA-N
XLogP2.49
TPSA89.34 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

3-amino-2-decylphenol
CID 70595254
2-decyl-3-hydroxybenzaldehyde
CID 141168439
2-hexyl-6-hydroxybenzaldehyde
CID 19389412
2-amino-5-methyl-4-nonylphenol
CID 139643471
2,3-dihexylbenzene-1,4-diol
CID 69329716
2,3-dihexylbenzene-1,4-diamine
CID 18324632
2-decyl-5-nonylbenzene-1,3-diol
CID 174774661
2,6-dihydroxy-3-pentylbenzaldehyde
CID 87948627
2-hydroxy-4-pentadecylbenzaldehyde
CID 3270829
3,6-dihexyl-4-hydroxypyran-2-one
CID 54690712
2,5-dichloro-3-octylbenzene-1,4-diol
CID 23042493
2-decylbenzene-1,3-diamine
CID 141061522

Frequently Asked Questions

What is the IUPAC name of 3,4-diamino-2-hexyl-6-hydroxybenzaldehyde?
The IUPAC name of 3,4-diamino-2-hexyl-6-hydroxybenzaldehyde (CID 87391118) is 3,4-diamino-2-hexyl-6-hydroxybenzaldehyde.
What is the SMILES notation for 3,4-diamino-2-hexyl-6-hydroxybenzaldehyde?
The canonical SMILES for 3,4-diamino-2-hexyl-6-hydroxybenzaldehyde is CCCCCCc1c(N)c(N)cc(O)c1C=O.
What is the InChIKey of 3,4-diamino-2-hexyl-6-hydroxybenzaldehyde?
The InChIKey is ZIFLHNPIFOFNSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-2-3-4-5-6-9-10(8-16)12(17)7-11(14)13(9)15/h7-8,17H,2-6,14-15H2,1H3.
What are the key properties of 3,4-diamino-2-hexyl-6-hydroxybenzaldehyde?
3,4-diamino-2-hexyl-6-hydroxybenzaldehyde has a molecular weight of 236.31 g/mol, XLogP of 2.49, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diamino-2-hexyl-6-hydroxybenzaldehyde is sourced from PubChem (CID 87391118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).