3-[1-(1-aminoethyl)cyclopropyl]-4,5-dimethoxybenzaldehyde

C14H19NO3 — CID 117376478

IUPAC3-[1-(1-aminoethyl)cyclopropyl]-4,5-dimethoxybenzaldehyde
SMILESCOc1cc(C=O)cc(C2(C(C)N)CC2)c1OC
InChIInChI=1S/C14H19NO3/c1-9(15)14(4-5-14)11-6-10(8-16)7-12(17-2)13(11)18-3/h6-9H,4-5,15H2,1-3H3
InChIKeyFOWWRHGNHMHRHD-UHFFFAOYSA-N
MW249.31 g/mol
LogP1.90
Rot. Bonds5

About 3-[1-(1-aminoethyl)cyclopropyl]-4,5-dimethoxybenzaldehyde

3-[1-(1-aminoethyl)cyclopropyl]-4,5-dimethoxybenzaldehyde (PubChem CID 117376478) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 3-[1-(1-aminoethyl)cyclopropyl]-4,5-dimethoxybenzaldehyde.

Molecular Properties

Compound Name3-[1-(1-aminoethyl)cyclopropyl]-4,5-dimethoxybenzaldehyde
PubChem CID117376478
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name3-[1-(1-aminoethyl)cyclopropyl]-4,5-dimethoxybenzaldehyde
SMILESCOc1cc(C=O)cc(C2(C(C)N)CC2)c1OC
InChIInChI=1S/C14H19NO3/c1-9(15)14(4-5-14)11-6-10(8-16)7-12(17-2)13(11)18-3/h6-9H,4-5,15H2,1-3H3
InChIKeyFOWWRHGNHMHRHD-UHFFFAOYSA-N
XLogP1.90
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.90
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-[1-[5-(1-fluoroethyl)-2,3-dimethoxyphenyl]cyclopropyl]ethanamine
CID 117422055
3,4-dimethoxy-5-[(1S)-1,2,2-trimethylcyclopentyl]benzaldehyde
CID 11737476
ethane;3,4,5-trimethoxybenzaldehyde
CID 143400832
1-[1-(3-bromo-2,5-dimethoxy-4-methylphenyl)cyclopropyl]ethanamine
CID 117499657
1-[1-(2-cyclopropyloxy-5-fluoro-3-methoxyphenyl)cyclopropyl]ethanamine
CID 117417328
1-[1-(3,4,5-trifluoro-2-methoxyphenyl)cyclopropyl]ethanamine
CID 117364491
2-[1-(1-aminoethyl)cyclopropyl]-4,5-dimethylbenzaldehyde
CID 117309973
3-methoxy-4,5-di(propan-2-yloxy)benzaldehyde
CID 15410462
1-[1-(2,4-dimethoxy-5-propan-2-ylphenyl)cyclopropyl]ethanamine
CID 117413676
1-[1-(3-fluoro-2-methoxy-5-propan-2-ylphenyl)cyclopropyl]ethanamine
CID 117382009
1-[1-[2-(1,1-difluoroethyl)-4,5-dimethoxyphenyl]cyclopropyl]ethanamine
CID 117459525
4-but-3-en-2-yloxy-3,5-dimethoxybenzaldehyde
CID 148626263

Frequently Asked Questions

What is the IUPAC name of 3-[1-(1-aminoethyl)cyclopropyl]-4,5-dimethoxybenzaldehyde?
The IUPAC name of 3-[1-(1-aminoethyl)cyclopropyl]-4,5-dimethoxybenzaldehyde (CID 117376478) is 3-[1-(1-aminoethyl)cyclopropyl]-4,5-dimethoxybenzaldehyde.
What is the SMILES notation for 3-[1-(1-aminoethyl)cyclopropyl]-4,5-dimethoxybenzaldehyde?
The canonical SMILES for 3-[1-(1-aminoethyl)cyclopropyl]-4,5-dimethoxybenzaldehyde is COc1cc(C=O)cc(C2(C(C)N)CC2)c1OC.
What is the InChIKey of 3-[1-(1-aminoethyl)cyclopropyl]-4,5-dimethoxybenzaldehyde?
The InChIKey is FOWWRHGNHMHRHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-9(15)14(4-5-14)11-6-10(8-16)7-12(17-2)13(11)18-3/h6-9H,4-5,15H2,1-3H3.
What are the key properties of 3-[1-(1-aminoethyl)cyclopropyl]-4,5-dimethoxybenzaldehyde?
3-[1-(1-aminoethyl)cyclopropyl]-4,5-dimethoxybenzaldehyde has a molecular weight of 249.31 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(1-aminoethyl)cyclopropyl]-4,5-dimethoxybenzaldehyde is sourced from PubChem (CID 117376478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).