N-[[2-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride

C18H21ClFN5OS — CID 2981591

IUPACN-[[2-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride
SMILESCl.Cn1nnnc1SCCNCc1ccccc1OCc1ccc(F)cc1
InChIInChI=1S/C18H20FN5OS.ClH/c1-24-18(21-22-23-24)26-11-10-20-12-15-4-2-3-5-17(15)25-13-14-6-8-16(19)9-7-14;/h2-9,20H,10-13H2,1H3;1H
InChIKeyKBABWNQGNLZKIN-UHFFFAOYSA-N
MW409.92 g/mol
LogP3.23
Rot. Bonds9

About N-[[2-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride

N-[[2-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride (PubChem CID 2981591) has the molecular formula C18H21ClFN5OS and a molecular weight of 409.92 g/mol. Its IUPAC name is N-[[2-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride.

Molecular Properties

Compound NameN-[[2-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride
PubChem CID2981591
Molecular FormulaC18H21ClFN5OS
Molecular Weight409.92 g/mol
Exact Mass409.11
IUPAC NameN-[[2-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride
SMILESCl.Cn1nnnc1SCCNCc1ccccc1OCc1ccc(F)cc1
InChIInChI=1S/C18H20FN5OS.ClH/c1-24-18(21-22-23-24)26-11-10-20-12-15-4-2-3-5-17(15)25-13-14-6-8-16(19)9-7-14;/h2-9,20H,10-13H2,1H3;1H
InChIKeyKBABWNQGNLZKIN-UHFFFAOYSA-N
XLogP3.23
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.92
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[[2-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride?
The IUPAC name of N-[[2-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride (CID 2981591) is N-[[2-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride.
What is the SMILES notation for N-[[2-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride?
The canonical SMILES for N-[[2-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride is Cl.Cn1nnnc1SCCNCc1ccccc1OCc1ccc(F)cc1.
What is the InChIKey of N-[[2-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride?
The InChIKey is KBABWNQGNLZKIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN5OS.ClH/c1-24-18(21-22-23-24)26-11-10-20-12-15-4-2-3-5-17(15)25-13-14-6-8-16(19)9-7-14;/h2-9,20H,10-13H2,1H3;1H.
What are the key properties of N-[[2-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride?
N-[[2-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride has a molecular weight of 409.92 g/mol, XLogP of 3.23, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride is sourced from PubChem (CID 2981591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).