2-[4-(aminomethyl)phenyl]-3-[4-(piperazin-1-ylmethyl)phenoxy]propanal

C21H27N3O2 — CID 174666469

IUPAC2-[4-(aminomethyl)phenyl]-3-[4-(piperazin-1-ylmethyl)phenoxy]propanal
SMILESNCc1ccc(C(C=O)COc2ccc(CN3CCNCC3)cc2)cc1
InChIInChI=1S/C21H27N3O2/c22-13-17-1-5-19(6-2-17)20(15-25)16-26-21-7-3-18(4-8-21)14-24-11-9-23-10-12-24/h1-8,15,20,23H,9-14,16,22H2
InChIKeyQAUOHXCXFRANQA-UHFFFAOYSA-N
MW353.47 g/mol
LogP1.91
Rot. Bonds8

About 2-[4-(aminomethyl)phenyl]-3-[4-(piperazin-1-ylmethyl)phenoxy]propanal

2-[4-(aminomethyl)phenyl]-3-[4-(piperazin-1-ylmethyl)phenoxy]propanal (PubChem CID 174666469) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is 2-[4-(aminomethyl)phenyl]-3-[4-(piperazin-1-ylmethyl)phenoxy]propanal.

Molecular Properties

Compound Name2-[4-(aminomethyl)phenyl]-3-[4-(piperazin-1-ylmethyl)phenoxy]propanal
PubChem CID174666469
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Name2-[4-(aminomethyl)phenyl]-3-[4-(piperazin-1-ylmethyl)phenoxy]propanal
SMILESNCc1ccc(C(C=O)COc2ccc(CN3CCNCC3)cc2)cc1
InChIInChI=1S/C21H27N3O2/c22-13-17-1-5-19(6-2-17)20(15-25)16-26-21-7-3-18(4-8-21)14-24-11-9-23-10-12-24/h1-8,15,20,23H,9-14,16,22H2
InChIKeyQAUOHXCXFRANQA-UHFFFAOYSA-N
XLogP1.91
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[[4-(2,2-difluoroethoxy)phenyl]methyl]piperazine
CID 84805335
2-[4-(piperazin-1-ylmethyl)phenoxy]acetic acid
CID 83525519
3-[4-(piperazin-1-ylmethyl)phenyl]propanal
CID 117336777
tert-butyl formate;1-[4-(piperazin-1-ylmethyl)phenyl]ethanamine
CID 174941750
3-amino-2-[4-(piperazin-1-ylmethyl)phenyl]propanoic acid
CID 117413227
1-[[4-[3-(4-propan-2-ylphenoxy)prop-1-enyl]phenyl]methyl]piperazine;dihydrochloride
CID 67328696
1-[4-(aminomethyl)phenoxy]-3-pyrrolidin-1-ylpropan-2-ol
CID 43253320
3-[1-[2-hydroxy-3-[4-(piperazin-1-ylmethyl)phenoxy]propyl]piperidin-4-yl]-1,3-oxazolidin-2-one
CID 172666147
2-hydroxy-2-[4-(piperazin-1-ylmethyl)phenyl]acetic acid
CID 117379200
1-[(4-pent-4-ynoxyphenyl)methyl]piperazine
CID 175666917
1-[4-(aminomethyl)phenoxy]-3-(1,1-dioxo-1,4-thiazinan-4-yl)propan-2-ol
CID 43581219
1-[4-(azepan-1-ylmethyl)phenoxy]-3-pyrrolidin-1-ylpropan-2-ol
CID 172660340

Frequently Asked Questions

What is the IUPAC name of 2-[4-(aminomethyl)phenyl]-3-[4-(piperazin-1-ylmethyl)phenoxy]propanal?
The IUPAC name of 2-[4-(aminomethyl)phenyl]-3-[4-(piperazin-1-ylmethyl)phenoxy]propanal (CID 174666469) is 2-[4-(aminomethyl)phenyl]-3-[4-(piperazin-1-ylmethyl)phenoxy]propanal.
What is the SMILES notation for 2-[4-(aminomethyl)phenyl]-3-[4-(piperazin-1-ylmethyl)phenoxy]propanal?
The canonical SMILES for 2-[4-(aminomethyl)phenyl]-3-[4-(piperazin-1-ylmethyl)phenoxy]propanal is NCc1ccc(C(C=O)COc2ccc(CN3CCNCC3)cc2)cc1.
What is the InChIKey of 2-[4-(aminomethyl)phenyl]-3-[4-(piperazin-1-ylmethyl)phenoxy]propanal?
The InChIKey is QAUOHXCXFRANQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2/c22-13-17-1-5-19(6-2-17)20(15-25)16-26-21-7-3-18(4-8-21)14-24-11-9-23-10-12-24/h1-8,15,20,23H,9-14,16,22H2.
What are the key properties of 2-[4-(aminomethyl)phenyl]-3-[4-(piperazin-1-ylmethyl)phenoxy]propanal?
2-[4-(aminomethyl)phenyl]-3-[4-(piperazin-1-ylmethyl)phenoxy]propanal has a molecular weight of 353.47 g/mol, XLogP of 1.91, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(aminomethyl)phenyl]-3-[4-(piperazin-1-ylmethyl)phenoxy]propanal is sourced from PubChem (CID 174666469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).