1-[4-(1-amino-2-methylpropan-2-yl)piperidin-1-yl]-4-chlorobutan-1-one

C13H25ClN2O — CID 165439499

IUPAC1-[4-(1-amino-2-methylpropan-2-yl)piperidin-1-yl]-4-chlorobutan-1-one
SMILESCC(C)(CN)C1CCN(C(=O)CCCCl)CC1
InChIInChI=1S/C13H25ClN2O/c1-13(2,10-15)11-5-8-16(9-6-11)12(17)4-3-7-14/h11H,3-10,15H2,1-2H3
InChIKeyGTEIWOWKFLKLBF-UHFFFAOYSA-N
MW260.81 g/mol
LogP2.23
Rot. Bonds5

About 1-[4-(1-amino-2-methylpropan-2-yl)piperidin-1-yl]-4-chlorobutan-1-one

1-[4-(1-amino-2-methylpropan-2-yl)piperidin-1-yl]-4-chlorobutan-1-one (PubChem CID 165439499) has the molecular formula C13H25ClN2O and a molecular weight of 260.81 g/mol. Its IUPAC name is 1-[4-(1-amino-2-methylpropan-2-yl)piperidin-1-yl]-4-chlorobutan-1-one.

Molecular Properties

Compound Name1-[4-(1-amino-2-methylpropan-2-yl)piperidin-1-yl]-4-chlorobutan-1-one
PubChem CID165439499
Molecular FormulaC13H25ClN2O
Molecular Weight260.81 g/mol
Exact Mass260.17
IUPAC Name1-[4-(1-amino-2-methylpropan-2-yl)piperidin-1-yl]-4-chlorobutan-1-one
SMILESCC(C)(CN)C1CCN(C(=O)CCCCl)CC1
InChIInChI=1S/C13H25ClN2O/c1-13(2,10-15)11-5-8-16(9-6-11)12(17)4-3-7-14/h11H,3-10,15H2,1-2H3
InChIKeyGTEIWOWKFLKLBF-UHFFFAOYSA-N
XLogP2.23
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.81
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(1-amino-2-methylpropan-2-yl)piperidin-1-yl]-3-chloropropan-1-one
CID 165439353
ethyl 1-(4-chlorobutanoyl)piperidine-4-carboxylate
CID 60723356
5-chloro-1-(4-methylazepan-1-yl)pentan-1-one
CID 63623010
3-amino-1-(4-tert-butylazepan-1-yl)propan-1-one;hydrochloride
CID 119326035
3-chloro-1-(4-methoxypiperidin-1-yl)propan-1-one
CID 43373029
4-chloro-1-(4-propanoyl-1,4-diazepan-1-yl)butan-1-one
CID 63308674
4-chloro-1-(4-cyclopropylpiperazin-1-yl)butan-1-one
CID 63308048
1-(4-tert-butylpiperazin-1-yl)-5-chloropentan-1-one
CID 61430483
1-(4-tert-butylpiperidin-1-yl)-4-(propan-2-ylamino)butan-1-one
CID 62086138
4-chloro-1-(3-ethoxypiperidin-1-yl)butan-1-one
CID 63308584
4-chloro-1-(3,4-dimethylpyrrolidin-1-yl)butan-1-one
CID 79184192
1-(4-acetyl-1,4-diazepan-1-yl)-5-chloropentan-1-one
CID 55004274

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-amino-2-methylpropan-2-yl)piperidin-1-yl]-4-chlorobutan-1-one?
The IUPAC name of 1-[4-(1-amino-2-methylpropan-2-yl)piperidin-1-yl]-4-chlorobutan-1-one (CID 165439499) is 1-[4-(1-amino-2-methylpropan-2-yl)piperidin-1-yl]-4-chlorobutan-1-one.
What is the SMILES notation for 1-[4-(1-amino-2-methylpropan-2-yl)piperidin-1-yl]-4-chlorobutan-1-one?
The canonical SMILES for 1-[4-(1-amino-2-methylpropan-2-yl)piperidin-1-yl]-4-chlorobutan-1-one is CC(C)(CN)C1CCN(C(=O)CCCCl)CC1.
What is the InChIKey of 1-[4-(1-amino-2-methylpropan-2-yl)piperidin-1-yl]-4-chlorobutan-1-one?
The InChIKey is GTEIWOWKFLKLBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25ClN2O/c1-13(2,10-15)11-5-8-16(9-6-11)12(17)4-3-7-14/h11H,3-10,15H2,1-2H3.
What are the key properties of 1-[4-(1-amino-2-methylpropan-2-yl)piperidin-1-yl]-4-chlorobutan-1-one?
1-[4-(1-amino-2-methylpropan-2-yl)piperidin-1-yl]-4-chlorobutan-1-one has a molecular weight of 260.81 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-amino-2-methylpropan-2-yl)piperidin-1-yl]-4-chlorobutan-1-one is sourced from PubChem (CID 165439499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).