3-amino-5-ethoxy-4-(2-pyrrolidin-1-ylethoxy)benzaldehyde

C15H22N2O3 — CID 82057247

IUPAC3-amino-5-ethoxy-4-(2-pyrrolidin-1-ylethoxy)benzaldehyde
SMILESCCOc1cc(C=O)cc(N)c1OCCN1CCCC1
InChIInChI=1S/C15H22N2O3/c1-2-19-14-10-12(11-18)9-13(16)15(14)20-8-7-17-5-3-4-6-17/h9-11H,2-8,16H2,1H3
InChIKeyYIDKDJJGXNUDEB-UHFFFAOYSA-N
MW278.35 g/mol
LogP1.95
Rot. Bonds7

About 3-amino-5-ethoxy-4-(2-pyrrolidin-1-ylethoxy)benzaldehyde

3-amino-5-ethoxy-4-(2-pyrrolidin-1-ylethoxy)benzaldehyde (PubChem CID 82057247) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 3-amino-5-ethoxy-4-(2-pyrrolidin-1-ylethoxy)benzaldehyde.

Molecular Properties

Compound Name3-amino-5-ethoxy-4-(2-pyrrolidin-1-ylethoxy)benzaldehyde
PubChem CID82057247
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name3-amino-5-ethoxy-4-(2-pyrrolidin-1-ylethoxy)benzaldehyde
SMILESCCOc1cc(C=O)cc(N)c1OCCN1CCCC1
InChIInChI=1S/C15H22N2O3/c1-2-19-14-10-12(11-18)9-13(16)15(14)20-8-7-17-5-3-4-6-17/h9-11H,2-8,16H2,1H3
InChIKeyYIDKDJJGXNUDEB-UHFFFAOYSA-N
XLogP1.95
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-5-ethoxy-4-(2-piperidin-1-ylethoxy)benzaldehyde
CID 22685925
3-bromo-5-ethoxy-4-(2-morpholin-4-ylethoxy)benzaldehyde
CID 22680018
3,5-dimethyl-4-(2-pyrrolidin-1-ylethoxy)aniline
CID 18327476
3-ethoxy-5-(2-pyrrolidin-1-ylethoxy)aniline
CID 80748537
3-ethoxy-4-(4-pyrrolidin-1-ylbutan-2-yloxy)benzaldehyde
CID 82037895
3,4,5-triethoxy-N-(2-piperidin-1-ylethoxy)benzamide
CID 110642916
N-[[3-ethoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]methylidene]hydroxylamine
CID 20988948
3-chloro-5-ethoxy-4-(2-piperidin-1-ylethoxy)benzonitrile
CID 20986085
3,5-dichloro-4-(2-piperidin-1-ylethoxy)aniline
CID 106891018
4-[2-(4-benzylpiperazin-1-yl)ethoxy]-3,5-dimethoxybenzaldehyde
CID 87531019
4-butoxy-3-ethoxy-5-iodobenzaldehyde
CID 19617695
3-bromo-5-fluoro-2-(2-pyrrolidin-1-ylethoxy)aniline
CID 107910960

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-ethoxy-4-(2-pyrrolidin-1-ylethoxy)benzaldehyde?
The IUPAC name of 3-amino-5-ethoxy-4-(2-pyrrolidin-1-ylethoxy)benzaldehyde (CID 82057247) is 3-amino-5-ethoxy-4-(2-pyrrolidin-1-ylethoxy)benzaldehyde.
What is the SMILES notation for 3-amino-5-ethoxy-4-(2-pyrrolidin-1-ylethoxy)benzaldehyde?
The canonical SMILES for 3-amino-5-ethoxy-4-(2-pyrrolidin-1-ylethoxy)benzaldehyde is CCOc1cc(C=O)cc(N)c1OCCN1CCCC1.
What is the InChIKey of 3-amino-5-ethoxy-4-(2-pyrrolidin-1-ylethoxy)benzaldehyde?
The InChIKey is YIDKDJJGXNUDEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-2-19-14-10-12(11-18)9-13(16)15(14)20-8-7-17-5-3-4-6-17/h9-11H,2-8,16H2,1H3.
What are the key properties of 3-amino-5-ethoxy-4-(2-pyrrolidin-1-ylethoxy)benzaldehyde?
3-amino-5-ethoxy-4-(2-pyrrolidin-1-ylethoxy)benzaldehyde has a molecular weight of 278.35 g/mol, XLogP of 1.95, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-ethoxy-4-(2-pyrrolidin-1-ylethoxy)benzaldehyde is sourced from PubChem (CID 82057247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).