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

C18H20Cl3N5OS — CID 17292559

IUPACN-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride
SMILESCl.Cn1nnnc1SCCNCc1ccc(OCc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C18H19Cl2N5OS.ClH/c1-25-18(22-23-24-25)27-9-8-21-11-13-2-6-16(7-3-13)26-12-14-4-5-15(19)10-17(14)20;/h2-7,10,21H,8-9,11-12H2,1H3;1H
InChIKeyBWUXKONEAFTQCI-UHFFFAOYSA-N
MW460.82 g/mol
LogP4.40
Rot. Bonds9

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

N-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride (PubChem CID 17292559) has the molecular formula C18H20Cl3N5OS and a molecular weight of 460.82 g/mol. Its IUPAC name is N-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride.

Molecular Properties

Compound NameN-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride
PubChem CID17292559
Molecular FormulaC18H20Cl3N5OS
Molecular Weight460.82 g/mol
Exact Mass459.05
IUPAC NameN-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride
SMILESCl.Cn1nnnc1SCCNCc1ccc(OCc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C18H19Cl2N5OS.ClH/c1-25-18(22-23-24-25)27-9-8-21-11-13-2-6-16(7-3-13)26-12-14-4-5-15(19)10-17(14)20;/h2-7,10,21H,8-9,11-12H2,1H3;1H
InChIKeyBWUXKONEAFTQCI-UHFFFAOYSA-N
XLogP4.40
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.82
LogP ≤ 54.40
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-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine;hydrochloride
CID 17333224
N-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine
CID 4718131
N-[(4-chlorophenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride
CID 2976228
N-[(4-chlorophenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine chloride
CID 53346680
N-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine
CID 4725132
N-[[2-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine
CID 66529610
2-(1-methyltetrazol-5-yl)sulfanyl-N-[[4-(thiophen-2-ylmethoxy)phenyl]methyl]ethanamine;hydrochloride
CID 17331783
N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride
CID 17293007
N-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine
CID 4725145
N-[(4-fluorophenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride
CID 17291661
N-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(1-phenyltetrazol-5-yl)sulfanylethanamine
CID 4724703
N-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-3-methylbutan-1-amine;hydrochloride
CID 17210398

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride?
The IUPAC name of N-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride (CID 17292559) is N-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride.
What is the SMILES notation for N-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride?
The canonical SMILES for N-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride is Cl.Cn1nnnc1SCCNCc1ccc(OCc2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of N-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride?
The InChIKey is BWUXKONEAFTQCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl2N5OS.ClH/c1-25-18(22-23-24-25)27-9-8-21-11-13-2-6-16(7-3-13)26-12-14-4-5-15(19)10-17(14)20;/h2-7,10,21H,8-9,11-12H2,1H3;1H.
What are the key properties of N-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride?
N-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride has a molecular weight of 460.82 g/mol, XLogP of 4.40, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride is sourced from PubChem (CID 17292559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).