4-methoxy-2-(triaminomethoxy)benzaldehyde

C9H13N3O3 — CID 89196601

IUPAC4-methoxy-2-(triaminomethoxy)benzaldehyde
SMILESCOc1ccc(C=O)c(OC(N)(N)N)c1
InChIInChI=1S/C9H13N3O3/c1-14-7-3-2-6(5-13)8(4-7)15-9(10,11)12/h2-5H,10-12H2,1H3
InChIKeyJCVQOLBPEDVAKX-UHFFFAOYSA-N
MW211.22 g/mol
LogP-0.63
Rot. Bonds4

About 4-methoxy-2-(triaminomethoxy)benzaldehyde

4-methoxy-2-(triaminomethoxy)benzaldehyde (PubChem CID 89196601) has the molecular formula C9H13N3O3 and a molecular weight of 211.22 g/mol. Its IUPAC name is 4-methoxy-2-(triaminomethoxy)benzaldehyde.

Molecular Properties

Compound Name4-methoxy-2-(triaminomethoxy)benzaldehyde
PubChem CID89196601
Molecular FormulaC9H13N3O3
Molecular Weight211.22 g/mol
Exact Mass211.10
IUPAC Name4-methoxy-2-(triaminomethoxy)benzaldehyde
SMILESCOc1ccc(C=O)c(OC(N)(N)N)c1
InChIInChI=1S/C9H13N3O3/c1-14-7-3-2-6(5-13)8(4-7)15-9(10,11)12/h2-5H,10-12H2,1H3
InChIKeyJCVQOLBPEDVAKX-UHFFFAOYSA-N
XLogP-0.63
TPSA113.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 5-0.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-methoxy-2-(2-methylbut-3-en-2-yloxy)benzaldehyde
CID 134843951
4-methoxy-2-(3-methoxyphenoxy)benzaldehyde
CID 122403845
2-[tert-butyl(dimethyl)silyl]oxy-4-methoxybenzaldehyde
CID 23165516
3-(2-formyl-5-methoxyphenoxy)propanamide
CID 61268492
2-(4,6-dimethoxypyrimidin-2-yl)oxy-4-methoxybenzaldehyde
CID 139643232
2-(ethoxymethoxy)-4-methoxybenzaldehyde
CID 65369635
2-[3-(dimethylamino)propoxy]-4-methoxybenzaldehyde
CID 22684190
2-(2-bromoprop-2-enoxy)-4-methoxybenzaldehyde
CID 61230234
2-[2-(4-fluorophenoxy)ethoxy]-4-methoxybenzaldehyde
CID 20984228
2-(2-chloroprop-2-enoxy)-4-methoxybenzaldehyde
CID 60746518
4-(methoxymethoxy)-2-(trifluoromethoxy)benzaldehyde
CID 164896154
2-(5-hydroxypentoxy)-4-methoxybenzaldehyde
CID 55053388

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-(triaminomethoxy)benzaldehyde?
The IUPAC name of 4-methoxy-2-(triaminomethoxy)benzaldehyde (CID 89196601) is 4-methoxy-2-(triaminomethoxy)benzaldehyde.
What is the SMILES notation for 4-methoxy-2-(triaminomethoxy)benzaldehyde?
The canonical SMILES for 4-methoxy-2-(triaminomethoxy)benzaldehyde is COc1ccc(C=O)c(OC(N)(N)N)c1.
What is the InChIKey of 4-methoxy-2-(triaminomethoxy)benzaldehyde?
The InChIKey is JCVQOLBPEDVAKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O3/c1-14-7-3-2-6(5-13)8(4-7)15-9(10,11)12/h2-5H,10-12H2,1H3.
What are the key properties of 4-methoxy-2-(triaminomethoxy)benzaldehyde?
4-methoxy-2-(triaminomethoxy)benzaldehyde has a molecular weight of 211.22 g/mol, XLogP of -0.63, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-(triaminomethoxy)benzaldehyde is sourced from PubChem (CID 89196601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).