1-[4-(1-aminoethyl)piperidin-1-yl]-4-methylsulfanylbutan-1-one

C12H24N2OS — CID 119520963

IUPAC1-[4-(1-aminoethyl)piperidin-1-yl]-4-methylsulfanylbutan-1-one
SMILESCSCCCC(=O)N1CCC(C(C)N)CC1
InChIInChI=1S/C12H24N2OS/c1-10(13)11-5-7-14(8-6-11)12(15)4-3-9-16-2/h10-11H,3-9,13H2,1-2H3
InChIKeyOZLPFIOEKBPDRL-UHFFFAOYSA-N
MW244.40 g/mol
LogP1.72
Rot. Bonds5

About 1-[4-(1-aminoethyl)piperidin-1-yl]-4-methylsulfanylbutan-1-one

1-[4-(1-aminoethyl)piperidin-1-yl]-4-methylsulfanylbutan-1-one (PubChem CID 119520963) has the molecular formula C12H24N2OS and a molecular weight of 244.40 g/mol. Its IUPAC name is 1-[4-(1-aminoethyl)piperidin-1-yl]-4-methylsulfanylbutan-1-one.

Molecular Properties

Compound Name1-[4-(1-aminoethyl)piperidin-1-yl]-4-methylsulfanylbutan-1-one
PubChem CID119520963
Molecular FormulaC12H24N2OS
Molecular Weight244.40 g/mol
Exact Mass244.16
IUPAC Name1-[4-(1-aminoethyl)piperidin-1-yl]-4-methylsulfanylbutan-1-one
SMILESCSCCCC(=O)N1CCC(C(C)N)CC1
InChIInChI=1S/C12H24N2OS/c1-10(13)11-5-7-14(8-6-11)12(15)4-3-9-16-2/h10-11H,3-9,13H2,1-2H3
InChIKeyOZLPFIOEKBPDRL-UHFFFAOYSA-N
XLogP1.72
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.40
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[4-(1-aminoethyl)piperidin-1-yl]-5-methylsulfanylpentan-1-one;hydrochloride
CID 119517668
1-[4-(1-aminoethyl)piperidin-1-yl]-5,5-dimethylhexan-1-one;hydrochloride
CID 119520948
1-[4-(1-aminoethyl)piperidin-1-yl]-4-(dipropylamino)butan-1-one;dihydrochloride
CID 119518214
1-[(3R)-3-aminopyrrolidin-1-yl]-4-methylsulfanylbutan-1-one
CID 119413509
1-[4-(1-aminoethyl)piperidin-1-yl]-3-propan-2-yloxypropan-1-one
CID 119517505
5-[4-(1-aminoethyl)piperidin-1-yl]-5-oxo-N-propylpentanamide
CID 119520390
1-[(3R)-3-aminopyrrolidin-1-yl]-4-methylsulfanylbutan-1-one;hydrochloride
CID 119413508
1-[4-(1-aminoethyl)piperidin-1-yl]-3-cyclopentylpropan-1-one
CID 63596026
1-[4-(1-aminoethyl)piperidin-1-yl]-3-methylbutan-1-one
CID 63594642
1-[4-(1-aminoethyl)piperidin-1-yl]-3-cyclopentylpropan-1-one;hydrochloride
CID 119260463
4-methylsulfanyl-1-(4-prop-1-en-2-ylpiperazin-1-yl)butan-1-one
CID 167215138
1-[1-(3-methylsulfanylpropyl)piperidin-4-yl]ethanamine
CID 63597070

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-aminoethyl)piperidin-1-yl]-4-methylsulfanylbutan-1-one?
The IUPAC name of 1-[4-(1-aminoethyl)piperidin-1-yl]-4-methylsulfanylbutan-1-one (CID 119520963) is 1-[4-(1-aminoethyl)piperidin-1-yl]-4-methylsulfanylbutan-1-one.
What is the SMILES notation for 1-[4-(1-aminoethyl)piperidin-1-yl]-4-methylsulfanylbutan-1-one?
The canonical SMILES for 1-[4-(1-aminoethyl)piperidin-1-yl]-4-methylsulfanylbutan-1-one is CSCCCC(=O)N1CCC(C(C)N)CC1.
What is the InChIKey of 1-[4-(1-aminoethyl)piperidin-1-yl]-4-methylsulfanylbutan-1-one?
The InChIKey is OZLPFIOEKBPDRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2OS/c1-10(13)11-5-7-14(8-6-11)12(15)4-3-9-16-2/h10-11H,3-9,13H2,1-2H3.
What are the key properties of 1-[4-(1-aminoethyl)piperidin-1-yl]-4-methylsulfanylbutan-1-one?
1-[4-(1-aminoethyl)piperidin-1-yl]-4-methylsulfanylbutan-1-one has a molecular weight of 244.40 g/mol, XLogP of 1.72, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-aminoethyl)piperidin-1-yl]-4-methylsulfanylbutan-1-one is sourced from PubChem (CID 119520963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).