N'-[[(3S,4S)-4-(4-fluorophenyl)-1-pentylpiperidin-3-yl]methyl]propane-1,3-diamine

C20H34FN3 — CID 15232719

IUPACN'-[[(3S,4S)-4-(4-fluorophenyl)-1-pentylpiperidin-3-yl]methyl]propane-1,3-diamine
SMILESCCCCCN1CC[C@H](c2ccc(F)cc2)[C@@H](CNCCCN)C1
InChIInChI=1S/C20H34FN3/c1-2-3-4-13-24-14-10-20(17-6-8-19(21)9-7-17)18(16-24)15-23-12-5-11-22/h6-9,18,20,23H,2-5,10-16,22H2,1H3/t18-,20+/m0/s1
InChIKeyYNYKCTFHKKTCEZ-AZUAARDMSA-N
MW335.51 g/mol
LogP3.36
Rot. Bonds10

About N'-[[(3S,4S)-4-(4-fluorophenyl)-1-pentylpiperidin-3-yl]methyl]propane-1,3-diamine

N'-[[(3S,4S)-4-(4-fluorophenyl)-1-pentylpiperidin-3-yl]methyl]propane-1,3-diamine (PubChem CID 15232719) has the molecular formula C20H34FN3 and a molecular weight of 335.51 g/mol. Its IUPAC name is N'-[[(3S,4S)-4-(4-fluorophenyl)-1-pentylpiperidin-3-yl]methyl]propane-1,3-diamine.

Molecular Properties

Compound NameN'-[[(3S,4S)-4-(4-fluorophenyl)-1-pentylpiperidin-3-yl]methyl]propane-1,3-diamine
PubChem CID15232719
Molecular FormulaC20H34FN3
Molecular Weight335.51 g/mol
Exact Mass335.27
IUPAC NameN'-[[(3S,4S)-4-(4-fluorophenyl)-1-pentylpiperidin-3-yl]methyl]propane-1,3-diamine
SMILESCCCCCN1CC[C@H](c2ccc(F)cc2)[C@@H](CNCCCN)C1
InChIInChI=1S/C20H34FN3/c1-2-3-4-13-24-14-10-20(17-6-8-19(21)9-7-17)18(16-24)15-23-12-5-11-22/h6-9,18,20,23H,2-5,10-16,22H2,1H3/t18-,20+/m0/s1
InChIKeyYNYKCTFHKKTCEZ-AZUAARDMSA-N
XLogP3.36
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.51
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[[(3S,4S)-4-(4-fluorophenyl)-1-pentylpiperidin-3-yl]methyl]propane-1,3-diamine?
The IUPAC name of N'-[[(3S,4S)-4-(4-fluorophenyl)-1-pentylpiperidin-3-yl]methyl]propane-1,3-diamine (CID 15232719) is N'-[[(3S,4S)-4-(4-fluorophenyl)-1-pentylpiperidin-3-yl]methyl]propane-1,3-diamine.
What is the SMILES notation for N'-[[(3S,4S)-4-(4-fluorophenyl)-1-pentylpiperidin-3-yl]methyl]propane-1,3-diamine?
The canonical SMILES for N'-[[(3S,4S)-4-(4-fluorophenyl)-1-pentylpiperidin-3-yl]methyl]propane-1,3-diamine is CCCCCN1CC[C@H](c2ccc(F)cc2)[C@@H](CNCCCN)C1.
What is the InChIKey of N'-[[(3S,4S)-4-(4-fluorophenyl)-1-pentylpiperidin-3-yl]methyl]propane-1,3-diamine?
The InChIKey is YNYKCTFHKKTCEZ-AZUAARDMSA-N. The full InChI is InChI=1S/C20H34FN3/c1-2-3-4-13-24-14-10-20(17-6-8-19(21)9-7-17)18(16-24)15-23-12-5-11-22/h6-9,18,20,23H,2-5,10-16,22H2,1H3/t18-,20+/m0/s1.
What are the key properties of N'-[[(3S,4S)-4-(4-fluorophenyl)-1-pentylpiperidin-3-yl]methyl]propane-1,3-diamine?
N'-[[(3S,4S)-4-(4-fluorophenyl)-1-pentylpiperidin-3-yl]methyl]propane-1,3-diamine has a molecular weight of 335.51 g/mol, XLogP of 3.36, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[(3S,4S)-4-(4-fluorophenyl)-1-pentylpiperidin-3-yl]methyl]propane-1,3-diamine is sourced from PubChem (CID 15232719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).