1-[3-(1-aminoethyl)piperidin-1-yl]-2-methyl-2-(4-methylphenyl)propan-1-one

C18H28N2O — CID 119593580

IUPAC1-[3-(1-aminoethyl)piperidin-1-yl]-2-methyl-2-(4-methylphenyl)propan-1-one
SMILESCc1ccc(C(C)(C)C(=O)N2CCCC(C(C)N)C2)cc1
InChIInChI=1S/C18H28N2O/c1-13-7-9-16(10-8-13)18(3,4)17(21)20-11-5-6-15(12-20)14(2)19/h7-10,14-15H,5-6,11-12,19H2,1-4H3
InChIKeyCRAKCKRFAYJBRF-UHFFFAOYSA-N
MW288.44 g/mol
LogP2.86
Rot. Bonds3

About 1-[3-(1-aminoethyl)piperidin-1-yl]-2-methyl-2-(4-methylphenyl)propan-1-one

1-[3-(1-aminoethyl)piperidin-1-yl]-2-methyl-2-(4-methylphenyl)propan-1-one (PubChem CID 119593580) has the molecular formula C18H28N2O and a molecular weight of 288.44 g/mol. Its IUPAC name is 1-[3-(1-aminoethyl)piperidin-1-yl]-2-methyl-2-(4-methylphenyl)propan-1-one.

Molecular Properties

Compound Name1-[3-(1-aminoethyl)piperidin-1-yl]-2-methyl-2-(4-methylphenyl)propan-1-one
PubChem CID119593580
Molecular FormulaC18H28N2O
Molecular Weight288.44 g/mol
Exact Mass288.22
IUPAC Name1-[3-(1-aminoethyl)piperidin-1-yl]-2-methyl-2-(4-methylphenyl)propan-1-one
SMILESCc1ccc(C(C)(C)C(=O)N2CCCC(C(C)N)C2)cc1
InChIInChI=1S/C18H28N2O/c1-13-7-9-16(10-8-13)18(3,4)17(21)20-11-5-6-15(12-20)14(2)19/h7-10,14-15H,5-6,11-12,19H2,1-4H3
InChIKeyCRAKCKRFAYJBRF-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-[3-(1-aminoethyl)piperidin-1-yl]-2-(3,4-dimethoxyphenyl)-2-methylpropan-1-one;hydrochloride
CID 119593723
2-amino-1-[3-(1-aminoethyl)piperidin-1-yl]-2-phenylpropan-1-one
CID 122080668
2-methyl-2-(4-methylphenyl)-1-[3-(piperidine-1-carbonyl)pyrrolidin-1-yl]propan-1-one
CID 110244181
1-[3-(1-aminoethyl)piperidin-1-yl]-2,2-difluoro-2-phenylethanone
CID 119594480
2-methyl-2-(4-methylphenyl)-1-piperidin-1-ylpropan-1-one
CID 113198016
2-methyl-1-[3-(methylaminomethyl)piperidin-1-yl]-2-(4-methylphenyl)propan-1-one;hydrochloride
CID 119395655
1-[3-(1-aminoethyl)piperidin-1-yl]-2-ethyl-2-phenylbutan-1-one
CID 119594274
1-[3-(1-aminoethyl)piperidin-1-yl]-2-(4-tert-butylphenyl)sulfanylethanone
CID 119594473
1-(4-aminopiperidin-1-yl)-2-methyl-2-(4-methylphenyl)propan-1-one;hydrochloride
CID 119373668
1-[4-(1-aminoethyl)piperidin-1-yl]-2-methyl-2-phenylpropan-1-one;hydrochloride
CID 119517891
[3-(1-aminoethyl)piperidin-1-yl]-(2-bromo-5-methylphenyl)methanone
CID 81112375
2-methyl-2-(4-methylphenyl)-1-(3-pyrimidin-4-ylpiperidin-1-yl)propan-1-one
CID 110114958

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-aminoethyl)piperidin-1-yl]-2-methyl-2-(4-methylphenyl)propan-1-one?
The IUPAC name of 1-[3-(1-aminoethyl)piperidin-1-yl]-2-methyl-2-(4-methylphenyl)propan-1-one (CID 119593580) is 1-[3-(1-aminoethyl)piperidin-1-yl]-2-methyl-2-(4-methylphenyl)propan-1-one.
What is the SMILES notation for 1-[3-(1-aminoethyl)piperidin-1-yl]-2-methyl-2-(4-methylphenyl)propan-1-one?
The canonical SMILES for 1-[3-(1-aminoethyl)piperidin-1-yl]-2-methyl-2-(4-methylphenyl)propan-1-one is Cc1ccc(C(C)(C)C(=O)N2CCCC(C(C)N)C2)cc1.
What is the InChIKey of 1-[3-(1-aminoethyl)piperidin-1-yl]-2-methyl-2-(4-methylphenyl)propan-1-one?
The InChIKey is CRAKCKRFAYJBRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O/c1-13-7-9-16(10-8-13)18(3,4)17(21)20-11-5-6-15(12-20)14(2)19/h7-10,14-15H,5-6,11-12,19H2,1-4H3.
What are the key properties of 1-[3-(1-aminoethyl)piperidin-1-yl]-2-methyl-2-(4-methylphenyl)propan-1-one?
1-[3-(1-aminoethyl)piperidin-1-yl]-2-methyl-2-(4-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-[3-(1-aminoethyl)piperidin-1-yl]-2-methyl-2-(4-methylphenyl)propan-1-one is sourced from PubChem (CID 119593580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).