4-[2-(3-amino-4-ethoxyphenyl)ethyl]piperazine-1-carbaldehyde

C15H23N3O2 — CID 82256198

IUPAC4-[2-(3-amino-4-ethoxyphenyl)ethyl]piperazine-1-carbaldehyde
SMILESCCOc1ccc(CCN2CCN(C=O)CC2)cc1N
InChIInChI=1S/C15H23N3O2/c1-2-20-15-4-3-13(11-14(15)16)5-6-17-7-9-18(12-19)10-8-17/h3-4,11-12H,2,5-10,16H2,1H3
InChIKeyHHOBCFJEZRARGO-UHFFFAOYSA-N
MW277.37 g/mol
LogP0.98
Rot. Bonds6

About 4-[2-(3-amino-4-ethoxyphenyl)ethyl]piperazine-1-carbaldehyde

4-[2-(3-amino-4-ethoxyphenyl)ethyl]piperazine-1-carbaldehyde (PubChem CID 82256198) has the molecular formula C15H23N3O2 and a molecular weight of 277.37 g/mol. Its IUPAC name is 4-[2-(3-amino-4-ethoxyphenyl)ethyl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[2-(3-amino-4-ethoxyphenyl)ethyl]piperazine-1-carbaldehyde
PubChem CID82256198
Molecular FormulaC15H23N3O2
Molecular Weight277.37 g/mol
Exact Mass277.18
IUPAC Name4-[2-(3-amino-4-ethoxyphenyl)ethyl]piperazine-1-carbaldehyde
SMILESCCOc1ccc(CCN2CCN(C=O)CC2)cc1N
InChIInChI=1S/C15H23N3O2/c1-2-20-15-4-3-13(11-14(15)16)5-6-17-7-9-18(12-19)10-8-17/h3-4,11-12H,2,5-10,16H2,1H3
InChIKeyHHOBCFJEZRARGO-UHFFFAOYSA-N
XLogP0.98
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-ethoxy-5-[3-(4-methylpiperazin-1-yl)propyl]aniline
CID 82071130
5-[2-(azepan-1-yl)ethyl]-2-propoxyaniline
CID 82256209
2-ethoxy-5-[2-(2-morpholin-4-ylethylamino)ethyl]aniline
CID 82257573
5-[3-(4-ethylpiperazin-1-yl)propyl]-2-propoxyaniline
CID 82153563
4-[2-(4-fluorophenyl)ethyl]piperazine-1-carbaldehyde;hydrochloride
CID 141054261
1-[2-(3-chloro-4-ethoxyphenyl)ethyl]piperazine
CID 95472670
1-(3-amino-4-ethoxyphenyl)-3-(4-methylpiperazin-1-yl)propan-1-one
CID 82064937
5-[2-(1,4-diazepan-1-yl)ethyl]-2-phenylmethoxyaniline
CID 82256290
1-(3-amino-4-ethoxyphenyl)propan-2-one
CID 54371004
3-(3-amino-4-ethoxyphenyl)-1-(2-methylpiperidin-1-yl)propan-1-one
CID 82071355
5-[2-(tert-butylamino)ethyl]-2-ethoxyaniline
CID 82257558
1-[2-(3-tert-butyl-4-ethoxyphenyl)ethyl]piperazine
CID 82263880

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-amino-4-ethoxyphenyl)ethyl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[2-(3-amino-4-ethoxyphenyl)ethyl]piperazine-1-carbaldehyde (CID 82256198) is 4-[2-(3-amino-4-ethoxyphenyl)ethyl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[2-(3-amino-4-ethoxyphenyl)ethyl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[2-(3-amino-4-ethoxyphenyl)ethyl]piperazine-1-carbaldehyde is CCOc1ccc(CCN2CCN(C=O)CC2)cc1N.
What is the InChIKey of 4-[2-(3-amino-4-ethoxyphenyl)ethyl]piperazine-1-carbaldehyde?
The InChIKey is HHOBCFJEZRARGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2/c1-2-20-15-4-3-13(11-14(15)16)5-6-17-7-9-18(12-19)10-8-17/h3-4,11-12H,2,5-10,16H2,1H3.
What are the key properties of 4-[2-(3-amino-4-ethoxyphenyl)ethyl]piperazine-1-carbaldehyde?
4-[2-(3-amino-4-ethoxyphenyl)ethyl]piperazine-1-carbaldehyde has a molecular weight of 277.37 g/mol, XLogP of 0.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-amino-4-ethoxyphenyl)ethyl]piperazine-1-carbaldehyde is sourced from PubChem (CID 82256198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).