2-[(4-aminophenyl)methyl]piperazine-1-carbaldehyde

C12H17N3O — CID 19689452

IUPAC2-[(4-aminophenyl)methyl]piperazine-1-carbaldehyde
SMILESNc1ccc(CC2CNCCN2C=O)cc1
InChIInChI=1S/C12H17N3O/c13-11-3-1-10(2-4-11)7-12-8-14-5-6-15(12)9-16/h1-4,9,12,14H,5-8,13H2
InChIKeyHDRDRSVWPOUJJW-UHFFFAOYSA-N
MW219.29 g/mol
LogP0.24
Rot. Bonds3

About 2-[(4-aminophenyl)methyl]piperazine-1-carbaldehyde

2-[(4-aminophenyl)methyl]piperazine-1-carbaldehyde (PubChem CID 19689452) has the molecular formula C12H17N3O and a molecular weight of 219.29 g/mol. Its IUPAC name is 2-[(4-aminophenyl)methyl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name2-[(4-aminophenyl)methyl]piperazine-1-carbaldehyde
PubChem CID19689452
Molecular FormulaC12H17N3O
Molecular Weight219.29 g/mol
Exact Mass219.14
IUPAC Name2-[(4-aminophenyl)methyl]piperazine-1-carbaldehyde
SMILESNc1ccc(CC2CNCCN2C=O)cc1
InChIInChI=1S/C12H17N3O/c13-11-3-1-10(2-4-11)7-12-8-14-5-6-15(12)9-16/h1-4,9,12,14H,5-8,13H2
InChIKeyHDRDRSVWPOUJJW-UHFFFAOYSA-N
XLogP0.24
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.29
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-(furan-3-ylmethyl)piperazine-1-carbaldehyde
CID 173034597
2-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1-carbaldehyde
CID 174667469
2-(methylaminomethyl)piperazine-1-carbaldehyde
CID 144913960
2-[1-(4-aminophenyl)piperazin-2-yl]acetamide
CID 161149174
4-[(1-methylpiperazin-2-yl)methyl]benzoic acid
CID 18440347
4-(1,4,7,10,13,16-hexazacyclooctadec-2-ylmethyl)aniline
CID 139968432
(2S)-2-benzylpiperazine-1-carboxylic acid
CID 141413078
4-(azepan-3-ylmethyl)aniline
CID 131866248
4-[[(2S)-1-(2-methylpropyl)piperazin-2-yl]methyl]phenol
CID 100995336
4-[2-(1,4,7,10,13-pentazacyclopentadec-1-yl)ethyl]aniline
CID 15294221
4-[(2-benzylpiperazin-1-yl)methyl]benzoic acid
CID 53414062
4-[[(2S)-2-benzylpiperazin-1-yl]methyl]benzoic acid
CID 45072762

Frequently Asked Questions

What is the IUPAC name of 2-[(4-aminophenyl)methyl]piperazine-1-carbaldehyde?
The IUPAC name of 2-[(4-aminophenyl)methyl]piperazine-1-carbaldehyde (CID 19689452) is 2-[(4-aminophenyl)methyl]piperazine-1-carbaldehyde.
What is the SMILES notation for 2-[(4-aminophenyl)methyl]piperazine-1-carbaldehyde?
The canonical SMILES for 2-[(4-aminophenyl)methyl]piperazine-1-carbaldehyde is Nc1ccc(CC2CNCCN2C=O)cc1.
What is the InChIKey of 2-[(4-aminophenyl)methyl]piperazine-1-carbaldehyde?
The InChIKey is HDRDRSVWPOUJJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O/c13-11-3-1-10(2-4-11)7-12-8-14-5-6-15(12)9-16/h1-4,9,12,14H,5-8,13H2.
What are the key properties of 2-[(4-aminophenyl)methyl]piperazine-1-carbaldehyde?
2-[(4-aminophenyl)methyl]piperazine-1-carbaldehyde has a molecular weight of 219.29 g/mol, XLogP of 0.24, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-aminophenyl)methyl]piperazine-1-carbaldehyde is sourced from PubChem (CID 19689452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).