N-[(2,3-dimethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride

C13H20ClN5O2S — CID 2996917

IUPACN-[(2,3-dimethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride
SMILESCOc1cccc(CNCCSc2nnnn2C)c1OC.Cl
InChIInChI=1S/C13H19N5O2S.ClH/c1-18-13(15-16-17-18)21-8-7-14-9-10-5-4-6-11(19-2)12(10)20-3;/h4-6,14H,7-9H2,1-3H3;1H
InChIKeyCQWXWKOXELBJMP-UHFFFAOYSA-N
MW345.86 g/mol
LogP1.53
Rot. Bonds8

About N-[(2,3-dimethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride

N-[(2,3-dimethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride (PubChem CID 2996917) has the molecular formula C13H20ClN5O2S and a molecular weight of 345.86 g/mol. Its IUPAC name is N-[(2,3-dimethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride.

Molecular Properties

Compound NameN-[(2,3-dimethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride
PubChem CID2996917
Molecular FormulaC13H20ClN5O2S
Molecular Weight345.86 g/mol
Exact Mass345.10
IUPAC NameN-[(2,3-dimethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride
SMILESCOc1cccc(CNCCSc2nnnn2C)c1OC.Cl
InChIInChI=1S/C13H19N5O2S.ClH/c1-18-13(15-16-17-18)21-8-7-14-9-10-5-4-6-11(19-2)12(10)20-3;/h4-6,14H,7-9H2,1-3H3;1H
InChIKeyCQWXWKOXELBJMP-UHFFFAOYSA-N
XLogP1.53
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.86
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[(3,4-dimethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 2630158
N-(1,3-benzodioxol-5-ylmethyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 1081020
N-(2-ethoxy-3-methoxybenzyl)-1-methyl-1H-tetrazol-5-amine
CID 834552
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(1-methyl-1H-tetrazol-5-yl)thio]acetamide
CID 972442
N-[(2,3-dimethoxyphenyl)methyl]-1-propyltetrazol-5-amine
CID 4725752
2-((1-methyl-1H-tetrazol-5-yl)thio)-N-(2,3,4-trimethoxybenzyl)ethanamine hydrochloride
CID 16192654
2-((1-methyl-1H-tetrazol-5-yl)thio)-N-(2,4,5-trimethoxybenzyl)ethanamine hydrochloride
CID 16192674
Cambridge id 6964866
CID 2294624
N-[(2-ethoxy-3-methoxyphenyl)methyl]-1-propyltetrazol-5-amine
CID 4725748
N-(2,3-dimethoxybenzyl)-1-methyl-1H-tetrazol-5-amine
CID 4725750
N-[2-(benzyloxy)benzyl]-N-{2-[(1-methyl-1H-tetraazol-5-yl)sulfanyl]ethyl}amine
CID 1817840
N-(3,4-dimethoxybenzyl)-2-((1-methyl-1H-tetrazol-5-yl)thio)ethanamine hydrochloride
CID 2975735

Frequently Asked Questions

What is the IUPAC name of N-[(2,3-dimethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride?
The IUPAC name of N-[(2,3-dimethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride (CID 2996917) is N-[(2,3-dimethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride.
What is the SMILES notation for N-[(2,3-dimethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride?
The canonical SMILES for N-[(2,3-dimethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride is COc1cccc(CNCCSc2nnnn2C)c1OC.Cl.
What is the InChIKey of N-[(2,3-dimethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride?
The InChIKey is CQWXWKOXELBJMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5O2S.ClH/c1-18-13(15-16-17-18)21-8-7-14-9-10-5-4-6-11(19-2)12(10)20-3;/h4-6,14H,7-9H2,1-3H3;1H.
What are the key properties of N-[(2,3-dimethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride?
N-[(2,3-dimethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride has a molecular weight of 345.86 g/mol, XLogP of 1.53, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,3-dimethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride is sourced from PubChem (CID 2996917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).