1-benzylpyrrolidin-3-amine;N,1-dimethylpiperidin-4-amine;1-(4-fluorophenyl)piperazine

C28H45FN6 — CID 70120820

IUPAC1-benzylpyrrolidin-3-amine;N,1-dimethylpiperidin-4-amine;1-(4-fluorophenyl)piperazine
SMILESCNC1CCN(C)CC1.Fc1ccc(N2CCNCC2)cc1.NC1CCN(Cc2ccccc2)C1
InChIInChI=1S/C11H16N2.C10H13FN2.C7H16N2/c12-11-6-7-13(9-11)8-10-4-2-1-3-5-10;11-9-1-3-10(4-2-9)13-7-5-12-6-8-13;1-8-7-3-5-9(2)6-4-7/h1-5,11H,6-9,12H2;1-4,12H,5-8H2;7-8H,3-6H2,1-2H3
InChIKeyDDZPWWVYEIISGZ-UHFFFAOYSA-N
MW484.71 g/mol
LogP2.75
Rot. Bonds4

About 1-benzylpyrrolidin-3-amine;N,1-dimethylpiperidin-4-amine;1-(4-fluorophenyl)piperazine

1-benzylpyrrolidin-3-amine;N,1-dimethylpiperidin-4-amine;1-(4-fluorophenyl)piperazine (PubChem CID 70120820) has the molecular formula C28H45FN6 and a molecular weight of 484.71 g/mol. Its IUPAC name is 1-benzylpyrrolidin-3-amine;N,1-dimethylpiperidin-4-amine;1-(4-fluorophenyl)piperazine.

Molecular Properties

Compound Name1-benzylpyrrolidin-3-amine;N,1-dimethylpiperidin-4-amine;1-(4-fluorophenyl)piperazine
PubChem CID70120820
Molecular FormulaC28H45FN6
Molecular Weight484.71 g/mol
Exact Mass484.37
IUPAC Name1-benzylpyrrolidin-3-amine;N,1-dimethylpiperidin-4-amine;1-(4-fluorophenyl)piperazine
SMILESCNC1CCN(C)CC1.Fc1ccc(N2CCNCC2)cc1.NC1CCN(Cc2ccccc2)C1
InChIInChI=1S/C11H16N2.C10H13FN2.C7H16N2/c12-11-6-7-13(9-11)8-10-4-2-1-3-5-10;11-9-1-3-10(4-2-9)13-7-5-12-6-8-13;1-8-7-3-5-9(2)6-4-7/h1-5,11H,6-9,12H2;1-4,12H,5-8H2;7-8H,3-6H2,1-2H3
InChIKeyDDZPWWVYEIISGZ-UHFFFAOYSA-N
XLogP2.75
TPSA59.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.71
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-benzylpyrrolidin-3-amine;N,1-dimethylpiperidin-4-amine;1-(4-fluorophenyl)piperazine?
The IUPAC name of 1-benzylpyrrolidin-3-amine;N,1-dimethylpiperidin-4-amine;1-(4-fluorophenyl)piperazine (CID 70120820) is 1-benzylpyrrolidin-3-amine;N,1-dimethylpiperidin-4-amine;1-(4-fluorophenyl)piperazine.
What is the SMILES notation for 1-benzylpyrrolidin-3-amine;N,1-dimethylpiperidin-4-amine;1-(4-fluorophenyl)piperazine?
The canonical SMILES for 1-benzylpyrrolidin-3-amine;N,1-dimethylpiperidin-4-amine;1-(4-fluorophenyl)piperazine is CNC1CCN(C)CC1.Fc1ccc(N2CCNCC2)cc1.NC1CCN(Cc2ccccc2)C1.
What is the InChIKey of 1-benzylpyrrolidin-3-amine;N,1-dimethylpiperidin-4-amine;1-(4-fluorophenyl)piperazine?
The InChIKey is DDZPWWVYEIISGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2.C10H13FN2.C7H16N2/c12-11-6-7-13(9-11)8-10-4-2-1-3-5-10;11-9-1-3-10(4-2-9)13-7-5-12-6-8-13;1-8-7-3-5-9(2)6-4-7/h1-5,11H,6-9,12H2;1-4,12H,5-8H2;7-8H,3-6H2,1-2H3.
What are the key properties of 1-benzylpyrrolidin-3-amine;N,1-dimethylpiperidin-4-amine;1-(4-fluorophenyl)piperazine?
1-benzylpyrrolidin-3-amine;N,1-dimethylpiperidin-4-amine;1-(4-fluorophenyl)piperazine has a molecular weight of 484.71 g/mol, XLogP of 2.75, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylpyrrolidin-3-amine;N,1-dimethylpiperidin-4-amine;1-(4-fluorophenyl)piperazine is sourced from PubChem (CID 70120820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).