N-[(3,4-dimethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride

C13H20ClN5O2S — CID 2975735

IUPACN-[(3,4-dimethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride
SMILESCOc1ccc(CNCCSc2nnnn2C)cc1OC.Cl
InChIInChI=1S/C13H19N5O2S.ClH/c1-18-13(15-16-17-18)21-7-6-14-9-10-4-5-11(19-2)12(8-10)20-3;/h4-5,8,14H,6-7,9H2,1-3H3;1H
InChIKeyNSHQVJMINBYSAI-UHFFFAOYSA-N
MW345.86 g/mol
LogP1.53
Rot. Bonds8

About N-[(3,4-dimethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride

N-[(3,4-dimethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride (PubChem CID 2975735) has the molecular formula C13H20ClN5O2S and a molecular weight of 345.86 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride
PubChem CID2975735
Molecular FormulaC13H20ClN5O2S
Molecular Weight345.86 g/mol
Exact Mass345.10
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride
SMILESCOc1ccc(CNCCSc2nnnn2C)cc1OC.Cl
InChIInChI=1S/C13H19N5O2S.ClH/c1-18-13(15-16-17-18)21-7-6-14-9-10-4-5-11(19-2)12(8-10)20-3;/h4-5,8,14H,6-7,9H2,1-3H3;1H
InChIKeyNSHQVJMINBYSAI-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-(3,4-dimethoxyphenyl)ethyl]-2-[(1-methyl-1H-tetrazol-5-yl)thio]acetamide
CID 972442
N-[(3,4-dimethoxyphenyl)methyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 2108078
N-[(4-ethoxy-3-methoxyphenyl)methyl]-1-methyltetrazol-5-amine
CID 4725761
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-Benzo[1,3]dioxol-5-ylmethyl-2-(1-cyclohexyl-1H-tetrazol-5-ylsulfanyl)-acetamide
CID 647143
2-(1-Benzyl-1H-tetrazol-5-ylsulfanyl)-N-(4-methoxy-benzyl)-acetamide
CID 647977
N-Benzo[1,3]dioxol-5-ylmethyl-2-(1-propyl-1H-tetrazol-5-ylsulfanyl)-acetamide
CID 648292
N-Benzo[1,3]dioxol-5-ylmethyl-2-(1-cyclopentyl-1H-tetrazol-5-ylsulfanyl)-acetamide
CID 649764

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride (CID 2975735) is N-[(3,4-dimethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride is COc1ccc(CNCCSc2nnnn2C)cc1OC.Cl.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride?
The InChIKey is NSHQVJMINBYSAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5O2S.ClH/c1-18-13(15-16-17-18)21-7-6-14-9-10-4-5-11(19-2)12(8-10)20-3;/h4-5,8,14H,6-7,9H2,1-3H3;1H.
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride?
N-[(3,4-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-[(3,4-dimethoxyphenyl)methyl]-2-(1-methyltetrazol-5-yl)sulfanylethanamine;hydrochloride is sourced from PubChem (CID 2975735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).