1-[4-(3-aminopropoxy)piperidin-1-yl]-2-methylbutan-1-one;hydrochloride

C13H27ClN2O2 — CID 119661482

IUPAC1-[4-(3-aminopropoxy)piperidin-1-yl]-2-methylbutan-1-one;hydrochloride
SMILESCCC(C)C(=O)N1CCC(OCCCN)CC1.Cl
InChIInChI=1S/C13H26N2O2.ClH/c1-3-11(2)13(16)15-8-5-12(6-9-15)17-10-4-7-14;/h11-12H,3-10,14H2,1-2H3;1H
InChIKeyIWVZTPRHCYLQFD-UHFFFAOYSA-N
MW278.82 g/mol
LogP1.81
Rot. Bonds6

About 1-[4-(3-aminopropoxy)piperidin-1-yl]-2-methylbutan-1-one;hydrochloride

1-[4-(3-aminopropoxy)piperidin-1-yl]-2-methylbutan-1-one;hydrochloride (PubChem CID 119661482) has the molecular formula C13H27ClN2O2 and a molecular weight of 278.82 g/mol. Its IUPAC name is 1-[4-(3-aminopropoxy)piperidin-1-yl]-2-methylbutan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[4-(3-aminopropoxy)piperidin-1-yl]-2-methylbutan-1-one;hydrochloride
PubChem CID119661482
Molecular FormulaC13H27ClN2O2
Molecular Weight278.82 g/mol
Exact Mass278.18
IUPAC Name1-[4-(3-aminopropoxy)piperidin-1-yl]-2-methylbutan-1-one;hydrochloride
SMILESCCC(C)C(=O)N1CCC(OCCCN)CC1.Cl
InChIInChI=1S/C13H26N2O2.ClH/c1-3-11(2)13(16)15-8-5-12(6-9-15)17-10-4-7-14;/h11-12H,3-10,14H2,1-2H3;1H
InChIKeyIWVZTPRHCYLQFD-UHFFFAOYSA-N
XLogP1.81
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.82
LogP ≤ 51.81
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

2-[4-(3-aminopropoxy)piperidin-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 79735407
N-[1-[4-(3-aminopropoxy)piperidin-1-yl]-1-oxopropan-2-yl]-2,2-dimethylpropanamide
CID 119664074
1-[4-(3-aminopropoxy)piperidin-1-yl]-3,5-dimethylhexan-1-one;hydrochloride
CID 119663849
methyl 4-(3-aminopropoxy)piperidine-1-carboxylate
CID 79737000
1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(cyclohexylmethyl)pentan-1-one;hydrochloride
CID 119663469
N-[1-[4-(3-aminopropoxy)piperidin-1-yl]-1-oxopropan-2-yl]-2-cyclohexylacetamide;hydrochloride
CID 119664253
2-[4-(3-aminopropoxy)piperidin-1-yl]butanamide
CID 79736765
3-[4-(3-aminopropoxy)piperidin-1-yl]-2-methylpropanamide
CID 79735235
[4-(3-aminopropoxy)piperidin-1-yl]-pyrrolidin-1-ylmethanone
CID 79735842
N-[1-[4-(3-aminopropoxy)piperidin-1-yl]-1-oxopropan-2-yl]-4-chlorobenzamide;hydrochloride
CID 119664374
1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(5-bromothiophen-2-yl)propan-1-one;hydrochloride
CID 119663511
1-[4-(3-aminopropoxy)piperidin-1-yl]-2-thiophen-2-ylpropan-1-one
CID 119662698

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-aminopropoxy)piperidin-1-yl]-2-methylbutan-1-one;hydrochloride?
The IUPAC name of 1-[4-(3-aminopropoxy)piperidin-1-yl]-2-methylbutan-1-one;hydrochloride (CID 119661482) is 1-[4-(3-aminopropoxy)piperidin-1-yl]-2-methylbutan-1-one;hydrochloride.
What is the SMILES notation for 1-[4-(3-aminopropoxy)piperidin-1-yl]-2-methylbutan-1-one;hydrochloride?
The canonical SMILES for 1-[4-(3-aminopropoxy)piperidin-1-yl]-2-methylbutan-1-one;hydrochloride is CCC(C)C(=O)N1CCC(OCCCN)CC1.Cl.
What is the InChIKey of 1-[4-(3-aminopropoxy)piperidin-1-yl]-2-methylbutan-1-one;hydrochloride?
The InChIKey is IWVZTPRHCYLQFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O2.ClH/c1-3-11(2)13(16)15-8-5-12(6-9-15)17-10-4-7-14;/h11-12H,3-10,14H2,1-2H3;1H.
What are the key properties of 1-[4-(3-aminopropoxy)piperidin-1-yl]-2-methylbutan-1-one;hydrochloride?
1-[4-(3-aminopropoxy)piperidin-1-yl]-2-methylbutan-1-one;hydrochloride has a molecular weight of 278.82 g/mol, XLogP of 1.81, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-aminopropoxy)piperidin-1-yl]-2-methylbutan-1-one;hydrochloride is sourced from PubChem (CID 119661482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).