5-[(1-aminocyclopropyl)methyl]-2,3-dimethoxybenzaldehyde

C13H17NO3 — CID 117342405

IUPAC5-[(1-aminocyclopropyl)methyl]-2,3-dimethoxybenzaldehyde
SMILESCOc1cc(CC2(N)CC2)cc(C=O)c1OC
InChIInChI=1S/C13H17NO3/c1-16-11-6-9(7-13(14)3-4-13)5-10(8-15)12(11)17-2/h5-6,8H,3-4,7,14H2,1-2H3
InChIKeyIZFDRPVNVAFVAP-UHFFFAOYSA-N
MW235.28 g/mol
LogP1.55
Rot. Bonds5

About 5-[(1-aminocyclopropyl)methyl]-2,3-dimethoxybenzaldehyde

5-[(1-aminocyclopropyl)methyl]-2,3-dimethoxybenzaldehyde (PubChem CID 117342405) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 5-[(1-aminocyclopropyl)methyl]-2,3-dimethoxybenzaldehyde.

Molecular Properties

Compound Name5-[(1-aminocyclopropyl)methyl]-2,3-dimethoxybenzaldehyde
PubChem CID117342405
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name5-[(1-aminocyclopropyl)methyl]-2,3-dimethoxybenzaldehyde
SMILESCOc1cc(CC2(N)CC2)cc(C=O)c1OC
InChIInChI=1S/C13H17NO3/c1-16-11-6-9(7-13(14)3-4-13)5-10(8-15)12(11)17-2/h5-6,8H,3-4,7,14H2,1-2H3
InChIKeyIZFDRPVNVAFVAP-UHFFFAOYSA-N
XLogP1.55
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[[2,3-dimethoxy-5-(methoxymethyl)phenyl]methyl]cyclopropan-1-amine
CID 117381745
2,3-dimethoxy-5-(piperidin-4-ylmethyl)benzaldehyde
CID 117413198
4-[(1-aminocyclopropyl)methyl]-2-fluoro-6-methoxyphenol
CID 117301384
2-[(1-aminocyclopropyl)methyl]-4-methoxybenzaldehyde
CID 117293526
1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]cyclopropan-1-amine
CID 117315797
1-[(3-fluoro-5-methoxy-4-propan-2-ylphenyl)methyl]cyclopropan-1-amine
CID 117347282
1-[(5-chloro-2,3-dimethoxyphenyl)methyl]cyclopropan-1-amine
CID 117356301
[1-[(3,4,5-trimethoxyphenyl)methyl]cyclobutyl]methanol
CID 116929645
1-[(3,4,5-trimethoxyphenyl)methyl]cyclopropane-1-carboxylic acid
CID 94277738
3-fluoro-2,4,5-trimethoxybenzaldehyde
CID 117275489
2,5-dimethyl-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrole-3-carbaldehyde
CID 10851959
5-(1-aminoethyl)-2,3-dimethoxybenzaldehyde
CID 117298695

Frequently Asked Questions

What is the IUPAC name of 5-[(1-aminocyclopropyl)methyl]-2,3-dimethoxybenzaldehyde?
The IUPAC name of 5-[(1-aminocyclopropyl)methyl]-2,3-dimethoxybenzaldehyde (CID 117342405) is 5-[(1-aminocyclopropyl)methyl]-2,3-dimethoxybenzaldehyde.
What is the SMILES notation for 5-[(1-aminocyclopropyl)methyl]-2,3-dimethoxybenzaldehyde?
The canonical SMILES for 5-[(1-aminocyclopropyl)methyl]-2,3-dimethoxybenzaldehyde is COc1cc(CC2(N)CC2)cc(C=O)c1OC.
What is the InChIKey of 5-[(1-aminocyclopropyl)methyl]-2,3-dimethoxybenzaldehyde?
The InChIKey is IZFDRPVNVAFVAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-16-11-6-9(7-13(14)3-4-13)5-10(8-15)12(11)17-2/h5-6,8H,3-4,7,14H2,1-2H3.
What are the key properties of 5-[(1-aminocyclopropyl)methyl]-2,3-dimethoxybenzaldehyde?
5-[(1-aminocyclopropyl)methyl]-2,3-dimethoxybenzaldehyde has a molecular weight of 235.28 g/mol, XLogP of 1.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-aminocyclopropyl)methyl]-2,3-dimethoxybenzaldehyde is sourced from PubChem (CID 117342405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).