N-[[2-[(4-fluorophenyl)methoxy]phenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine

C19H22FN5OS — CID 6485982

IUPACN-[[2-[(4-fluorophenyl)methoxy]phenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine
SMILESCn1nnnc1SCCCNCc1ccccc1OCc1ccc(F)cc1
InChIInChI=1S/C19H22FN5OS/c1-25-19(22-23-24-25)27-12-4-11-21-13-16-5-2-3-6-18(16)26-14-15-7-9-17(20)10-8-15/h2-3,5-10,21H,4,11-14H2,1H3
InChIKeySNUJETYDFBPRAJ-UHFFFAOYSA-N
MW387.48 g/mol
LogP3.20
Rot. Bonds10

About N-[[2-[(4-fluorophenyl)methoxy]phenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine

N-[[2-[(4-fluorophenyl)methoxy]phenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine (PubChem CID 6485982) has the molecular formula C19H22FN5OS and a molecular weight of 387.48 g/mol. Its IUPAC name is N-[[2-[(4-fluorophenyl)methoxy]phenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine.

Molecular Properties

Compound NameN-[[2-[(4-fluorophenyl)methoxy]phenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine
PubChem CID6485982
Molecular FormulaC19H22FN5OS
Molecular Weight387.48 g/mol
Exact Mass387.15
IUPAC NameN-[[2-[(4-fluorophenyl)methoxy]phenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine
SMILESCn1nnnc1SCCCNCc1ccccc1OCc1ccc(F)cc1
InChIInChI=1S/C19H22FN5OS/c1-25-19(22-23-24-25)27-12-4-11-21-13-16-5-2-3-6-18(16)26-14-15-7-9-17(20)10-8-15/h2-3,5-10,21H,4,11-14H2,1H3
InChIKeySNUJETYDFBPRAJ-UHFFFAOYSA-N
XLogP3.20
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 53.20
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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Related Compounds

N-[2-(benzyloxy)benzyl]-N-{2-[(1-methyl-1H-tetraazol-5-yl)sulfanyl]ethyl}amine
CID 1817840
N-{2-[(2-chlorobenzyl)oxy]benzyl}-2-[(1-methyl-1H-tetrazol-5-yl)thio]ethanamine hydrochloride
CID 2982602
N-(3-methoxybenzyl)-2-((1-methyl-1H-tetrazol-5-yl)thio)ethanamine hydrochloride
CID 2984676
N-{4-[(2-chlorobenzyl)oxy]benzyl}-2-[(1-methyl-1H-tetrazol-5-yl)sulfanyl]ethanamine
CID 4718156
N-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine
CID 4718247
N-{4-[(4-fluorobenzyl)oxy]-3-methoxybenzyl}-2-[(1-methyl-1H-tetrazol-5-yl)sulfanyl]ethanamine
CID 4718325
N-[(3-ethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride
CID 6471297
N-[[3-[(4-fluorophenyl)methoxy]phenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine
CID 6485985
N-{3-[(4-chlorobenzyl)oxy]benzyl}-3-[(1-methyl-1H-tetrazol-5-yl)sulfanyl]propan-1-amine
CID 15943344
N-{5-chloro-2-[(2-fluorobenzyl)oxy]benzyl}-N-{3-[(1-methyl-1H-tetrazol-5-yl)thio]propyl}amine
CID 16014899
2-(1-methyltetrazol-5-yl)sulfanyl-N-[(4-phenylmethoxyphenyl)methyl]ethanamine
CID 4718140
N-{2-[(2-fluorobenzyl)oxy]-3-methoxybenzyl}-2-[(1-methyl-1H-tetrazol-5-yl)sulfanyl]ethanamine
CID 4718354

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(4-fluorophenyl)methoxy]phenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine?
The IUPAC name of N-[[2-[(4-fluorophenyl)methoxy]phenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine (CID 6485982) is N-[[2-[(4-fluorophenyl)methoxy]phenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine.
What is the SMILES notation for N-[[2-[(4-fluorophenyl)methoxy]phenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine?
The canonical SMILES for N-[[2-[(4-fluorophenyl)methoxy]phenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine is Cn1nnnc1SCCCNCc1ccccc1OCc1ccc(F)cc1.
What is the InChIKey of N-[[2-[(4-fluorophenyl)methoxy]phenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine?
The InChIKey is SNUJETYDFBPRAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN5OS/c1-25-19(22-23-24-25)27-12-4-11-21-13-16-5-2-3-6-18(16)26-14-15-7-9-17(20)10-8-15/h2-3,5-10,21H,4,11-14H2,1H3.
What are the key properties of N-[[2-[(4-fluorophenyl)methoxy]phenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine?
N-[[2-[(4-fluorophenyl)methoxy]phenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine has a molecular weight of 387.48 g/mol, XLogP of 3.20, 10 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]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine is sourced from PubChem (CID 6485982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).