1-[4-[(4-aminophenyl)methyl]piperazin-1-yl]propan-1-one

C14H21N3O — CID 28917407

IUPAC1-[4-[(4-aminophenyl)methyl]piperazin-1-yl]propan-1-one
SMILESCCC(=O)N1CCN(Cc2ccc(N)cc2)CC1
InChIInChI=1S/C14H21N3O/c1-2-14(18)17-9-7-16(8-10-17)11-12-3-5-13(15)6-4-12/h3-6H,2,7-11,15H2,1H3
InChIKeyCQFVIVWDAJMKHA-UHFFFAOYSA-N
MW247.34 g/mol
LogP1.32
Rot. Bonds3

About 1-[4-[(4-aminophenyl)methyl]piperazin-1-yl]propan-1-one

1-[4-[(4-aminophenyl)methyl]piperazin-1-yl]propan-1-one (PubChem CID 28917407) has the molecular formula C14H21N3O and a molecular weight of 247.34 g/mol. Its IUPAC name is 1-[4-[(4-aminophenyl)methyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-[(4-aminophenyl)methyl]piperazin-1-yl]propan-1-one
PubChem CID28917407
Molecular FormulaC14H21N3O
Molecular Weight247.34 g/mol
Exact Mass247.17
IUPAC Name1-[4-[(4-aminophenyl)methyl]piperazin-1-yl]propan-1-one
SMILESCCC(=O)N1CCN(Cc2ccc(N)cc2)CC1
InChIInChI=1S/C14H21N3O/c1-2-14(18)17-9-7-16(8-10-17)11-12-3-5-13(15)6-4-12/h3-6H,2,7-11,15H2,1H3
InChIKeyCQFVIVWDAJMKHA-UHFFFAOYSA-N
XLogP1.32
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]propan-1-one
CID 110398874
1-[4-[(4-ethenylphenyl)methyl]piperazin-1-yl]propan-1-one
CID 20722124
1-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]propan-1-one
CID 86928582
1-[4-[(4-aminophenyl)methyl]piperazin-1-yl]-2-anilinoethanone
CID 68841046
1-[4-(pyridazin-4-ylmethyl)piperazin-1-yl]propan-1-one
CID 163363652
2-methylpropyl 4-[(4-aminophenyl)methyl]piperazine-1-carboxylate
CID 68835926
2-(4-aminophenyl)-N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]acetamide
CID 119872718
2-(4-aminophenyl)-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 119832324
1-[4-(4-benzylpiperazine-1-carbonyl)piperidin-1-yl]propan-1-one
CID 46779037
2-chloro-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 19297280
tert-butyl 4-[(4-aminophenyl)methyl]-1,4-diazepane-1-carboxylate
CID 104933433
10-[[4-[(4,7,10-tricarboxy-1,4,7,10-tetrazacyclododec-1-yl)methyl]phenyl]methyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid
CID 101418290

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-aminophenyl)methyl]piperazin-1-yl]propan-1-one?
The IUPAC name of 1-[4-[(4-aminophenyl)methyl]piperazin-1-yl]propan-1-one (CID 28917407) is 1-[4-[(4-aminophenyl)methyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 1-[4-[(4-aminophenyl)methyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 1-[4-[(4-aminophenyl)methyl]piperazin-1-yl]propan-1-one is CCC(=O)N1CCN(Cc2ccc(N)cc2)CC1.
What is the InChIKey of 1-[4-[(4-aminophenyl)methyl]piperazin-1-yl]propan-1-one?
The InChIKey is CQFVIVWDAJMKHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O/c1-2-14(18)17-9-7-16(8-10-17)11-12-3-5-13(15)6-4-12/h3-6H,2,7-11,15H2,1H3.
What are the key properties of 1-[4-[(4-aminophenyl)methyl]piperazin-1-yl]propan-1-one?
1-[4-[(4-aminophenyl)methyl]piperazin-1-yl]propan-1-one has a molecular weight of 247.34 g/mol, XLogP of 1.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-aminophenyl)methyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 28917407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).