N'-[[(3S,4S)-4-(4-fluorophenyl)-1-pentylpiperidin-3-yl]methyl]ethane-1,2-diamine

C19H32FN3 — CID 15232718

IUPACN'-[[(3S,4S)-4-(4-fluorophenyl)-1-pentylpiperidin-3-yl]methyl]ethane-1,2-diamine
SMILESCCCCCN1CC[C@H](c2ccc(F)cc2)[C@@H](CNCCN)C1
InChIInChI=1S/C19H32FN3/c1-2-3-4-12-23-13-9-19(16-5-7-18(20)8-6-16)17(15-23)14-22-11-10-21/h5-8,17,19,22H,2-4,9-15,21H2,1H3/t17-,19+/m0/s1
InChIKeyPNJDXHXOZSKFKR-PKOBYXMFSA-N
MW321.48 g/mol
LogP2.97
Rot. Bonds9

About N'-[[(3S,4S)-4-(4-fluorophenyl)-1-pentylpiperidin-3-yl]methyl]ethane-1,2-diamine

N'-[[(3S,4S)-4-(4-fluorophenyl)-1-pentylpiperidin-3-yl]methyl]ethane-1,2-diamine (PubChem CID 15232718) has the molecular formula C19H32FN3 and a molecular weight of 321.48 g/mol. Its IUPAC name is N'-[[(3S,4S)-4-(4-fluorophenyl)-1-pentylpiperidin-3-yl]methyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[[(3S,4S)-4-(4-fluorophenyl)-1-pentylpiperidin-3-yl]methyl]ethane-1,2-diamine
PubChem CID15232718
Molecular FormulaC19H32FN3
Molecular Weight321.48 g/mol
Exact Mass321.26
IUPAC NameN'-[[(3S,4S)-4-(4-fluorophenyl)-1-pentylpiperidin-3-yl]methyl]ethane-1,2-diamine
SMILESCCCCCN1CC[C@H](c2ccc(F)cc2)[C@@H](CNCCN)C1
InChIInChI=1S/C19H32FN3/c1-2-3-4-12-23-13-9-19(16-5-7-18(20)8-6-16)17(15-23)14-22-11-10-21/h5-8,17,19,22H,2-4,9-15,21H2,1H3/t17-,19+/m0/s1
InChIKeyPNJDXHXOZSKFKR-PKOBYXMFSA-N
XLogP2.97
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.48
LogP ≤ 52.97
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]ethane-1,2-diamine?
The IUPAC name of N'-[[(3S,4S)-4-(4-fluorophenyl)-1-pentylpiperidin-3-yl]methyl]ethane-1,2-diamine (CID 15232718) is N'-[[(3S,4S)-4-(4-fluorophenyl)-1-pentylpiperidin-3-yl]methyl]ethane-1,2-diamine.
What is the SMILES notation for N'-[[(3S,4S)-4-(4-fluorophenyl)-1-pentylpiperidin-3-yl]methyl]ethane-1,2-diamine?
The canonical SMILES for N'-[[(3S,4S)-4-(4-fluorophenyl)-1-pentylpiperidin-3-yl]methyl]ethane-1,2-diamine is CCCCCN1CC[C@H](c2ccc(F)cc2)[C@@H](CNCCN)C1.
What is the InChIKey of N'-[[(3S,4S)-4-(4-fluorophenyl)-1-pentylpiperidin-3-yl]methyl]ethane-1,2-diamine?
The InChIKey is PNJDXHXOZSKFKR-PKOBYXMFSA-N. The full InChI is InChI=1S/C19H32FN3/c1-2-3-4-12-23-13-9-19(16-5-7-18(20)8-6-16)17(15-23)14-22-11-10-21/h5-8,17,19,22H,2-4,9-15,21H2,1H3/t17-,19+/m0/s1.
What are the key properties of N'-[[(3S,4S)-4-(4-fluorophenyl)-1-pentylpiperidin-3-yl]methyl]ethane-1,2-diamine?
N'-[[(3S,4S)-4-(4-fluorophenyl)-1-pentylpiperidin-3-yl]methyl]ethane-1,2-diamine has a molecular weight of 321.48 g/mol, XLogP of 2.97, 9 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]ethane-1,2-diamine is sourced from PubChem (CID 15232718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).