4-[3-(3-aminophenyl)-3-hydroxypropyl]piperazine-1-carbaldehyde

C14H21N3O2 — CID 82486047

IUPAC4-[3-(3-aminophenyl)-3-hydroxypropyl]piperazine-1-carbaldehyde
SMILESNc1cccc(C(O)CCN2CCN(C=O)CC2)c1
InChIInChI=1S/C14H21N3O2/c15-13-3-1-2-12(10-13)14(19)4-5-16-6-8-17(11-18)9-7-16/h1-3,10-11,14,19H,4-9,15H2
InChIKeyKEIRANIIQMCHEO-UHFFFAOYSA-N
MW263.34 g/mol
LogP0.47
Rot. Bonds5

About 4-[3-(3-aminophenyl)-3-hydroxypropyl]piperazine-1-carbaldehyde

4-[3-(3-aminophenyl)-3-hydroxypropyl]piperazine-1-carbaldehyde (PubChem CID 82486047) has the molecular formula C14H21N3O2 and a molecular weight of 263.34 g/mol. Its IUPAC name is 4-[3-(3-aminophenyl)-3-hydroxypropyl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[3-(3-aminophenyl)-3-hydroxypropyl]piperazine-1-carbaldehyde
PubChem CID82486047
Molecular FormulaC14H21N3O2
Molecular Weight263.34 g/mol
Exact Mass263.16
IUPAC Name4-[3-(3-aminophenyl)-3-hydroxypropyl]piperazine-1-carbaldehyde
SMILESNc1cccc(C(O)CCN2CCN(C=O)CC2)c1
InChIInChI=1S/C14H21N3O2/c15-13-3-1-2-12(10-13)14(19)4-5-16-6-8-17(11-18)9-7-16/h1-3,10-11,14,19H,4-9,15H2
InChIKeyKEIRANIIQMCHEO-UHFFFAOYSA-N
XLogP0.47
TPSA69.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 50.47
H-Bond Donors ≤ 52
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

1-[4-[3-(3-aminophenyl)-3-hydroxypropyl]piperazin-1-yl]ethanone
CID 82135880
3-(3-aminophenyl)-3-hydroxypropanal
CID 102502170
1-(4-aminophenyl)-3-(4-phenylpiperazin-1-yl)propan-1-ol
CID 82071149
1-(3-bromophenyl)-3-(4-methyl-1,4-diazepan-1-yl)propan-1-ol
CID 55099473
1,3-bis(3-aminophenyl)propan-1-ol
CID 12932007
1-[3-hydroxy-3-(3-methylphenyl)propyl]piperidin-4-ol
CID 62623635
3-(4,4-dimethylpiperidin-1-yl)-1-(3-fluorophenyl)propan-1-ol
CID 55156133
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1-(3-aminophenyl)ethanol
CID 79940161
4-[2-(3-aminophenyl)-2-hydroxyethyl]-1-methyl-1,4-diazepan-2-one
CID 102888462
1-(3-aminophenyl)-5,5,5-trifluoropentan-1-ol
CID 106695875
1-(4-aminophenyl)-3-(4-benzylpiperidin-1-yl)propan-1-ol
CID 82070868
3-(1-phenyl-7-piperidin-1-ylheptyl)aniline
CID 70534760

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-aminophenyl)-3-hydroxypropyl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[3-(3-aminophenyl)-3-hydroxypropyl]piperazine-1-carbaldehyde (CID 82486047) is 4-[3-(3-aminophenyl)-3-hydroxypropyl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[3-(3-aminophenyl)-3-hydroxypropyl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[3-(3-aminophenyl)-3-hydroxypropyl]piperazine-1-carbaldehyde is Nc1cccc(C(O)CCN2CCN(C=O)CC2)c1.
What is the InChIKey of 4-[3-(3-aminophenyl)-3-hydroxypropyl]piperazine-1-carbaldehyde?
The InChIKey is KEIRANIIQMCHEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2/c15-13-3-1-2-12(10-13)14(19)4-5-16-6-8-17(11-18)9-7-16/h1-3,10-11,14,19H,4-9,15H2.
What are the key properties of 4-[3-(3-aminophenyl)-3-hydroxypropyl]piperazine-1-carbaldehyde?
4-[3-(3-aminophenyl)-3-hydroxypropyl]piperazine-1-carbaldehyde has a molecular weight of 263.34 g/mol, XLogP of 0.47, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-aminophenyl)-3-hydroxypropyl]piperazine-1-carbaldehyde is sourced from PubChem (CID 82486047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).