2-(aminomethyl)-3-(3-methylphenyl)-1-(4-methylpiperazin-1-yl)propan-1-one

C16H25N3O — CID 62081897

IUPAC2-(aminomethyl)-3-(3-methylphenyl)-1-(4-methylpiperazin-1-yl)propan-1-one
SMILESCc1cccc(CC(CN)C(=O)N2CCN(C)CC2)c1
InChIInChI=1S/C16H25N3O/c1-13-4-3-5-14(10-13)11-15(12-17)16(20)19-8-6-18(2)7-9-19/h3-5,10,15H,6-9,11-12,17H2,1-2H3
InChIKeyISIVIMPQSJWLOS-UHFFFAOYSA-N
MW275.40 g/mol
LogP0.89
Rot. Bonds4

About 2-(aminomethyl)-3-(3-methylphenyl)-1-(4-methylpiperazin-1-yl)propan-1-one

2-(aminomethyl)-3-(3-methylphenyl)-1-(4-methylpiperazin-1-yl)propan-1-one (PubChem CID 62081897) has the molecular formula C16H25N3O and a molecular weight of 275.40 g/mol. Its IUPAC name is 2-(aminomethyl)-3-(3-methylphenyl)-1-(4-methylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name2-(aminomethyl)-3-(3-methylphenyl)-1-(4-methylpiperazin-1-yl)propan-1-one
PubChem CID62081897
Molecular FormulaC16H25N3O
Molecular Weight275.40 g/mol
Exact Mass275.20
IUPAC Name2-(aminomethyl)-3-(3-methylphenyl)-1-(4-methylpiperazin-1-yl)propan-1-one
SMILESCc1cccc(CC(CN)C(=O)N2CCN(C)CC2)c1
InChIInChI=1S/C16H25N3O/c1-13-4-3-5-14(10-13)11-15(12-17)16(20)19-8-6-18(2)7-9-19/h3-5,10,15H,6-9,11-12,17H2,1-2H3
InChIKeyISIVIMPQSJWLOS-UHFFFAOYSA-N
XLogP0.89
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.40
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-acetylpiperazin-1-yl)-3-(3-methylphenyl)-2-[(3-methylphenyl)methyl]propan-1-one
CID 110408745
2-(aminomethyl)-3-(furan-3-yl)-1-(4-methylpiperazin-1-yl)propan-1-one
CID 63204199
2-(aminomethyl)-3-(3-methylphenyl)propanamide
CID 43148279
methyl 2-(aminomethyl)-3-(3-methylphenyl)propanoate;hydrochloride
CID 50988546
2-[(3-methylphenyl)methylamino]-1-(4-methylpiperazin-1-yl)ethanone
CID 60903513
3-[(3-methylphenyl)methyl]-4-oxo-4-[4-(3-phenylprop-2-enyl)piperazin-1-yl]butanoic acid
CID 6734987
2-(aminomethyl)-3-(2,5-dimethylphenyl)-1-pyrrolidin-1-ylpropan-1-one
CID 62082064
2-(aminomethyl)-3-(3-cyclopropylphenyl)-1-morpholin-4-ylpropan-1-one
CID 79971868
(2S)-2-amino-1-(4-methylpiperazin-1-yl)-3-phenylpropan-1-one
CID 2087046
2-[(3-methylphenyl)methyl]-3-oxo-3-piperidin-1-ylpropanenitrile
CID 82120552
2-(aminomethyl)-1-(3-hydroxy-4-methylpiperidin-1-yl)-3-phenylpropan-1-one
CID 102956893
2-(aminomethyl)-3-(2,4-dimethylphenyl)-1-morpholin-4-ylpropan-1-one
CID 62081726

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-3-(3-methylphenyl)-1-(4-methylpiperazin-1-yl)propan-1-one?
The IUPAC name of 2-(aminomethyl)-3-(3-methylphenyl)-1-(4-methylpiperazin-1-yl)propan-1-one (CID 62081897) is 2-(aminomethyl)-3-(3-methylphenyl)-1-(4-methylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 2-(aminomethyl)-3-(3-methylphenyl)-1-(4-methylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 2-(aminomethyl)-3-(3-methylphenyl)-1-(4-methylpiperazin-1-yl)propan-1-one is Cc1cccc(CC(CN)C(=O)N2CCN(C)CC2)c1.
What is the InChIKey of 2-(aminomethyl)-3-(3-methylphenyl)-1-(4-methylpiperazin-1-yl)propan-1-one?
The InChIKey is ISIVIMPQSJWLOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O/c1-13-4-3-5-14(10-13)11-15(12-17)16(20)19-8-6-18(2)7-9-19/h3-5,10,15H,6-9,11-12,17H2,1-2H3.
What are the key properties of 2-(aminomethyl)-3-(3-methylphenyl)-1-(4-methylpiperazin-1-yl)propan-1-one?
2-(aminomethyl)-3-(3-methylphenyl)-1-(4-methylpiperazin-1-yl)propan-1-one has a molecular weight of 275.40 g/mol, XLogP of 0.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-3-(3-methylphenyl)-1-(4-methylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 62081897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).