3-(aminomethyl)-1-[4-(2-methylphenyl)piperazin-1-yl]pentan-1-one

C17H27N3O — CID 81084358

IUPAC3-(aminomethyl)-1-[4-(2-methylphenyl)piperazin-1-yl]pentan-1-one
SMILESCCC(CN)CC(=O)N1CCN(c2ccccc2C)CC1
InChIInChI=1S/C17H27N3O/c1-3-15(13-18)12-17(21)20-10-8-19(9-11-20)16-7-5-4-6-14(16)2/h4-7,15H,3,8-13,18H2,1-2H3
InChIKeyUOMLCRPOKKAJCC-UHFFFAOYSA-N
MW289.42 g/mol
LogP2.02
Rot. Bonds5

About 3-(aminomethyl)-1-[4-(2-methylphenyl)piperazin-1-yl]pentan-1-one

3-(aminomethyl)-1-[4-(2-methylphenyl)piperazin-1-yl]pentan-1-one (PubChem CID 81084358) has the molecular formula C17H27N3O and a molecular weight of 289.42 g/mol. Its IUPAC name is 3-(aminomethyl)-1-[4-(2-methylphenyl)piperazin-1-yl]pentan-1-one.

Molecular Properties

Compound Name3-(aminomethyl)-1-[4-(2-methylphenyl)piperazin-1-yl]pentan-1-one
PubChem CID81084358
Molecular FormulaC17H27N3O
Molecular Weight289.42 g/mol
Exact Mass289.22
IUPAC Name3-(aminomethyl)-1-[4-(2-methylphenyl)piperazin-1-yl]pentan-1-one
SMILESCCC(CN)CC(=O)N1CCN(c2ccccc2C)CC1
InChIInChI=1S/C17H27N3O/c1-3-15(13-18)12-17(21)20-10-8-19(9-11-20)16-7-5-4-6-14(16)2/h4-7,15H,3,8-13,18H2,1-2H3
InChIKeyUOMLCRPOKKAJCC-UHFFFAOYSA-N
XLogP2.02
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-1-[4-(2-methylphenyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 119952731
2-chloro-1-[4-(2-methylphenyl)piperazin-1-yl]ethanone
CID 4741212
2-tert-butylsulfanyl-1-[4-(2-methylphenyl)piperazin-1-yl]ethanone
CID 112766349
ethyl 2-[[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]amino]-2-oxoacetate
CID 113097511
1-[4-(2-methylphenyl)piperazin-1-yl]-2-phenylbutan-1-one
CID 42695575
5-methyl-1-[4-(2-methylphenyl)piperazin-1-yl]hexane-1,4-dione
CID 121449060
1-[4-(2-methylphenyl)piperazin-1-yl]-2-propan-2-yloxyethanone
CID 115593324
3-(ethylamino)-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one
CID 62834057
3-(aminomethyl)-1-(4-tert-butylpiperazin-1-yl)pentan-1-one
CID 81087242
2-(cyclopropylmethylamino)-1-[4-(2-methylphenyl)piperazin-1-yl]ethanone
CID 61254430
2-[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethoxy]acetic acid
CID 60662805
1-[4-(2-methylphenyl)piperazin-1-yl]-2-(4-methylphenyl)sulfanylethanone
CID 112766306

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-1-[4-(2-methylphenyl)piperazin-1-yl]pentan-1-one?
The IUPAC name of 3-(aminomethyl)-1-[4-(2-methylphenyl)piperazin-1-yl]pentan-1-one (CID 81084358) is 3-(aminomethyl)-1-[4-(2-methylphenyl)piperazin-1-yl]pentan-1-one.
What is the SMILES notation for 3-(aminomethyl)-1-[4-(2-methylphenyl)piperazin-1-yl]pentan-1-one?
The canonical SMILES for 3-(aminomethyl)-1-[4-(2-methylphenyl)piperazin-1-yl]pentan-1-one is CCC(CN)CC(=O)N1CCN(c2ccccc2C)CC1.
What is the InChIKey of 3-(aminomethyl)-1-[4-(2-methylphenyl)piperazin-1-yl]pentan-1-one?
The InChIKey is UOMLCRPOKKAJCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O/c1-3-15(13-18)12-17(21)20-10-8-19(9-11-20)16-7-5-4-6-14(16)2/h4-7,15H,3,8-13,18H2,1-2H3.
What are the key properties of 3-(aminomethyl)-1-[4-(2-methylphenyl)piperazin-1-yl]pentan-1-one?
3-(aminomethyl)-1-[4-(2-methylphenyl)piperazin-1-yl]pentan-1-one has a molecular weight of 289.42 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-1-[4-(2-methylphenyl)piperazin-1-yl]pentan-1-one is sourced from PubChem (CID 81084358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).