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

C18H28N2O — CID 119437112

IUPAC1-[2-(1-aminoethyl)piperidin-1-yl]-4-(4-methylphenyl)butan-1-one
SMILESCc1ccc(CCCC(=O)N2CCCCC2C(C)N)cc1
InChIInChI=1S/C18H28N2O/c1-14-9-11-16(12-10-14)6-5-8-18(21)20-13-4-3-7-17(20)15(2)19/h9-12,15,17H,3-8,13,19H2,1-2H3
InChIKeyPPRONRAWEBDROU-UHFFFAOYSA-N
MW288.44 g/mol
LogP3.05
Rot. Bonds5

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

1-[2-(1-aminoethyl)piperidin-1-yl]-4-(4-methylphenyl)butan-1-one (PubChem CID 119437112) has the molecular formula C18H28N2O and a molecular weight of 288.44 g/mol. Its IUPAC name is 1-[2-(1-aminoethyl)piperidin-1-yl]-4-(4-methylphenyl)butan-1-one.

Molecular Properties

Compound Name1-[2-(1-aminoethyl)piperidin-1-yl]-4-(4-methylphenyl)butan-1-one
PubChem CID119437112
Molecular FormulaC18H28N2O
Molecular Weight288.44 g/mol
Exact Mass288.22
IUPAC Name1-[2-(1-aminoethyl)piperidin-1-yl]-4-(4-methylphenyl)butan-1-one
SMILESCc1ccc(CCCC(=O)N2CCCCC2C(C)N)cc1
InChIInChI=1S/C18H28N2O/c1-14-9-11-16(12-10-14)6-5-8-18(21)20-13-4-3-7-17(20)15(2)19/h9-12,15,17H,3-8,13,19H2,1-2H3
InChIKeyPPRONRAWEBDROU-UHFFFAOYSA-N
XLogP3.05
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.44
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-(1-aminoethyl)piperidin-1-yl]-4-(2-phenylethoxy)butan-1-one
CID 119435548
1-[2-(1-aminoethyl)piperidin-1-yl]pentan-1-one
CID 63255456
1-[2-(1-aminoethyl)piperidin-1-yl]-3-[4-(difluoromethoxy)phenyl]propan-1-one;hydrochloride
CID 119436726
1-[2-(1-aminoethyl)piperidin-1-yl]-4-phenoxybutan-1-one
CID 119434457
1-[2-(1-aminoethyl)piperidin-1-yl]-4-(5-bromothiophen-2-yl)butan-1-one;hydrochloride
CID 119437402
1-[2-(1-aminoethyl)piperidin-1-yl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propan-1-one;hydrochloride
CID 119434972
1-[2-(1-aminoethyl)piperidin-1-yl]-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]propan-1-one;hydrochloride
CID 119436856
1-[5-(4-methylphenyl)pentanoyl]piperidine-2-carboxylic acid
CID 119176003
1-[2-(1-aminoethyl)piperidin-1-yl]-4-(4-fluorophenoxy)butan-1-one
CID 119435438
1-[2-(1-aminoethyl)piperidin-1-yl]-2-(4-hydroxyphenyl)ethanone
CID 63255198
2-[2-[2-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide;hydrochloride
CID 119436652
1-[2-(1-aminoethyl)piperidin-1-yl]-4-(2-chlorophenoxy)butan-1-one
CID 119437699

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-aminoethyl)piperidin-1-yl]-4-(4-methylphenyl)butan-1-one?
The IUPAC name of 1-[2-(1-aminoethyl)piperidin-1-yl]-4-(4-methylphenyl)butan-1-one (CID 119437112) is 1-[2-(1-aminoethyl)piperidin-1-yl]-4-(4-methylphenyl)butan-1-one.
What is the SMILES notation for 1-[2-(1-aminoethyl)piperidin-1-yl]-4-(4-methylphenyl)butan-1-one?
The canonical SMILES for 1-[2-(1-aminoethyl)piperidin-1-yl]-4-(4-methylphenyl)butan-1-one is Cc1ccc(CCCC(=O)N2CCCCC2C(C)N)cc1.
What is the InChIKey of 1-[2-(1-aminoethyl)piperidin-1-yl]-4-(4-methylphenyl)butan-1-one?
The InChIKey is PPRONRAWEBDROU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O/c1-14-9-11-16(12-10-14)6-5-8-18(21)20-13-4-3-7-17(20)15(2)19/h9-12,15,17H,3-8,13,19H2,1-2H3.
What are the key properties of 1-[2-(1-aminoethyl)piperidin-1-yl]-4-(4-methylphenyl)butan-1-one?
1-[2-(1-aminoethyl)piperidin-1-yl]-4-(4-methylphenyl)butan-1-one has a molecular weight of 288.44 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-aminoethyl)piperidin-1-yl]-4-(4-methylphenyl)butan-1-one is sourced from PubChem (CID 119437112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).