1-[4-(1-aminoethyl)piperidin-1-yl]-2-methyl-2-(2-methylphenyl)propan-1-one

C18H28N2O — CID 119519268

IUPAC1-[4-(1-aminoethyl)piperidin-1-yl]-2-methyl-2-(2-methylphenyl)propan-1-one
SMILESCc1ccccc1C(C)(C)C(=O)N1CCC(C(C)N)CC1
InChIInChI=1S/C18H28N2O/c1-13-7-5-6-8-16(13)18(3,4)17(21)20-11-9-15(10-12-20)14(2)19/h5-8,14-15H,9-12,19H2,1-4H3
InChIKeyHQCKDMUDKLOWTO-UHFFFAOYSA-N
MW288.44 g/mol
LogP2.86
Rot. Bonds3

About 1-[4-(1-aminoethyl)piperidin-1-yl]-2-methyl-2-(2-methylphenyl)propan-1-one

1-[4-(1-aminoethyl)piperidin-1-yl]-2-methyl-2-(2-methylphenyl)propan-1-one (PubChem CID 119519268) has the molecular formula C18H28N2O and a molecular weight of 288.44 g/mol. Its IUPAC name is 1-[4-(1-aminoethyl)piperidin-1-yl]-2-methyl-2-(2-methylphenyl)propan-1-one.

Molecular Properties

Compound Name1-[4-(1-aminoethyl)piperidin-1-yl]-2-methyl-2-(2-methylphenyl)propan-1-one
PubChem CID119519268
Molecular FormulaC18H28N2O
Molecular Weight288.44 g/mol
Exact Mass288.22
IUPAC Name1-[4-(1-aminoethyl)piperidin-1-yl]-2-methyl-2-(2-methylphenyl)propan-1-one
SMILESCc1ccccc1C(C)(C)C(=O)N1CCC(C(C)N)CC1
InChIInChI=1S/C18H28N2O/c1-13-7-5-6-8-16(13)18(3,4)17(21)20-11-9-15(10-12-20)14(2)19/h5-8,14-15H,9-12,19H2,1-4H3
InChIKeyHQCKDMUDKLOWTO-UHFFFAOYSA-N
XLogP2.86
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.44
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-(1-aminoethyl)piperidin-1-yl]-2-methyl-2-phenylpropan-1-one;hydrochloride
CID 119517891
2-amino-1-[4-(1-aminoethyl)piperidin-1-yl]-2-phenylpropan-1-one
CID 122080376
1-[4-(1-aminoethyl)piperidin-1-yl]-3-(2-methylphenyl)propan-1-one;hydrochloride
CID 119520075
2-[acetyl-[1-[2-methyl-2-(2-methylphenyl)propanoyl]azepan-4-yl]amino]acetic acid
CID 120606341
1-[4-(1-aminoethyl)piperidin-1-yl]-2,2-diphenylethanone;hydrochloride
CID 119519475
[4-(1-aminoethyl)piperidin-1-yl]-[1-(2-methylphenyl)cyclohexyl]methanone;hydrochloride
CID 119517732
4-(1-aminoethyl)-N-tert-butylpiperidine-1-carboxamide
CID 63596385
[4-(1-aminoethyl)piperidin-1-yl]-(2-methyl-6-nitrophenyl)methanone
CID 63595851
[3-(1-aminoethyl)pyrrolidin-1-yl]-(2-hydroxy-3-methylphenyl)methanone
CID 113360696
1-[4-(1-aminoethyl)piperidin-1-yl]-2-phenoxypropan-1-one
CID 119520564
1-[(3S)-3-aminopyrrolidin-1-yl]-2-(2-chlorophenyl)-2-methylpropan-1-one
CID 125134449
[4-(1-aminoethyl)piperidin-1-yl]-(4-hydroxy-2-methylphenyl)methanone
CID 107672038

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-aminoethyl)piperidin-1-yl]-2-methyl-2-(2-methylphenyl)propan-1-one?
The IUPAC name of 1-[4-(1-aminoethyl)piperidin-1-yl]-2-methyl-2-(2-methylphenyl)propan-1-one (CID 119519268) is 1-[4-(1-aminoethyl)piperidin-1-yl]-2-methyl-2-(2-methylphenyl)propan-1-one.
What is the SMILES notation for 1-[4-(1-aminoethyl)piperidin-1-yl]-2-methyl-2-(2-methylphenyl)propan-1-one?
The canonical SMILES for 1-[4-(1-aminoethyl)piperidin-1-yl]-2-methyl-2-(2-methylphenyl)propan-1-one is Cc1ccccc1C(C)(C)C(=O)N1CCC(C(C)N)CC1.
What is the InChIKey of 1-[4-(1-aminoethyl)piperidin-1-yl]-2-methyl-2-(2-methylphenyl)propan-1-one?
The InChIKey is HQCKDMUDKLOWTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O/c1-13-7-5-6-8-16(13)18(3,4)17(21)20-11-9-15(10-12-20)14(2)19/h5-8,14-15H,9-12,19H2,1-4H3.
What are the key properties of 1-[4-(1-aminoethyl)piperidin-1-yl]-2-methyl-2-(2-methylphenyl)propan-1-one?
1-[4-(1-aminoethyl)piperidin-1-yl]-2-methyl-2-(2-methylphenyl)propan-1-one has a molecular weight of 288.44 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-aminoethyl)piperidin-1-yl]-2-methyl-2-(2-methylphenyl)propan-1-one is sourced from PubChem (CID 119519268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).