2-[4-[(3-amino-5-methylphenyl)methyl]piperazin-1-yl]acetaldehyde

C14H21N3O — CID 134238304

IUPAC2-[4-[(3-amino-5-methylphenyl)methyl]piperazin-1-yl]acetaldehyde
SMILESCc1cc(N)cc(CN2CCN(CC=O)CC2)c1
InChIInChI=1S/C14H21N3O/c1-12-8-13(10-14(15)9-12)11-17-4-2-16(3-5-17)6-7-18/h7-10H,2-6,11,15H2,1H3
InChIKeyQETGQLXMWUFGMX-UHFFFAOYSA-N
MW247.34 g/mol
LogP0.89
Rot. Bonds4

About 2-[4-[(3-amino-5-methylphenyl)methyl]piperazin-1-yl]acetaldehyde

2-[4-[(3-amino-5-methylphenyl)methyl]piperazin-1-yl]acetaldehyde (PubChem CID 134238304) has the molecular formula C14H21N3O and a molecular weight of 247.34 g/mol. Its IUPAC name is 2-[4-[(3-amino-5-methylphenyl)methyl]piperazin-1-yl]acetaldehyde.

Molecular Properties

Compound Name2-[4-[(3-amino-5-methylphenyl)methyl]piperazin-1-yl]acetaldehyde
PubChem CID134238304
Molecular FormulaC14H21N3O
Molecular Weight247.34 g/mol
Exact Mass247.17
IUPAC Name2-[4-[(3-amino-5-methylphenyl)methyl]piperazin-1-yl]acetaldehyde
SMILESCc1cc(N)cc(CN2CCN(CC=O)CC2)c1
InChIInChI=1S/C14H21N3O/c1-12-8-13(10-14(15)9-12)11-17-4-2-16(3-5-17)6-7-18/h7-10H,2-6,11,15H2,1H3
InChIKeyQETGQLXMWUFGMX-UHFFFAOYSA-N
XLogP0.89
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 50.89
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

1-[(3,5-dimethylphenyl)methyl]pyrrolidine
CID 90278828
3-[(4-ethylpiperazin-1-yl)methyl]-5-fluoroaniline
CID 112645892
4-bromo-1-[(3,5-dimethylphenyl)methyl]piperidine
CID 80679343
1-[(3,5-dimethylphenyl)methyl]-N,4-dimethylpiperidin-4-amine
CID 113282864
1-[(3,5-dimethylphenyl)methyl]azetidin-3-amine
CID 63760734
3-[(4-tert-butylpiperazin-1-yl)methyl]-5-fluoroaniline
CID 112646016
1-[(3,5-dimethylphenyl)methyl]-4-(4-fluorophenyl)piperazine
CID 174368347
ethyl 2-[1-[(3,5-dimethylphenyl)methyl]piperidin-4-yl]sulfanylacetate
CID 177337329
ethyl 4-[(3-amino-5-methoxyphenyl)methyl]piperazine-1-carboxylate
CID 107876878
1-[(3,5-difluorophenyl)methyl]-4-[(3,5-dimethylphenyl)methyl]-1,4-diazepan-5-one
CID 24733242
2-[4-(4-amino-2,3-dimethylphenyl)piperazin-1-yl]acetaldehyde
CID 87513901
3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)aniline
CID 58659410

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-amino-5-methylphenyl)methyl]piperazin-1-yl]acetaldehyde?
The IUPAC name of 2-[4-[(3-amino-5-methylphenyl)methyl]piperazin-1-yl]acetaldehyde (CID 134238304) is 2-[4-[(3-amino-5-methylphenyl)methyl]piperazin-1-yl]acetaldehyde.
What is the SMILES notation for 2-[4-[(3-amino-5-methylphenyl)methyl]piperazin-1-yl]acetaldehyde?
The canonical SMILES for 2-[4-[(3-amino-5-methylphenyl)methyl]piperazin-1-yl]acetaldehyde is Cc1cc(N)cc(CN2CCN(CC=O)CC2)c1.
What is the InChIKey of 2-[4-[(3-amino-5-methylphenyl)methyl]piperazin-1-yl]acetaldehyde?
The InChIKey is QETGQLXMWUFGMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O/c1-12-8-13(10-14(15)9-12)11-17-4-2-16(3-5-17)6-7-18/h7-10H,2-6,11,15H2,1H3.
What are the key properties of 2-[4-[(3-amino-5-methylphenyl)methyl]piperazin-1-yl]acetaldehyde?
2-[4-[(3-amino-5-methylphenyl)methyl]piperazin-1-yl]acetaldehyde has a molecular weight of 247.34 g/mol, XLogP of 0.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-amino-5-methylphenyl)methyl]piperazin-1-yl]acetaldehyde is sourced from PubChem (CID 134238304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).