N-[(4-ethoxy-3-methoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine

C15H23N5O2S — CID 6485951

IUPACN-[(4-ethoxy-3-methoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine
SMILESCCOc1ccc(CNCCCSc2nnnn2C)cc1OC
InChIInChI=1S/C15H23N5O2S/c1-4-22-13-7-6-12(10-14(13)21-3)11-16-8-5-9-23-15-17-18-19-20(15)2/h6-7,10,16H,4-5,8-9,11H2,1-3H3
InChIKeyCVMCJWBGPRSQNG-UHFFFAOYSA-N
MW337.45 g/mol
LogP1.89
Rot. Bonds10

About N-[(4-ethoxy-3-methoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine

N-[(4-ethoxy-3-methoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine (PubChem CID 6485951) has the molecular formula C15H23N5O2S and a molecular weight of 337.45 g/mol. Its IUPAC name is N-[(4-ethoxy-3-methoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine.

Molecular Properties

Compound NameN-[(4-ethoxy-3-methoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine
PubChem CID6485951
Molecular FormulaC15H23N5O2S
Molecular Weight337.45 g/mol
Exact Mass337.16
IUPAC NameN-[(4-ethoxy-3-methoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine
SMILESCCOc1ccc(CNCCCSc2nnnn2C)cc1OC
InChIInChI=1S/C15H23N5O2S/c1-4-22-13-7-6-12(10-14(13)21-3)11-16-8-5-9-23-15-17-18-19-20(15)2/h6-7,10,16H,4-5,8-9,11H2,1-3H3
InChIKeyCVMCJWBGPRSQNG-UHFFFAOYSA-N
XLogP1.89
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.45
LogP ≤ 51.89
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-[(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-propyl-1H-tetrazol-5-ylsulfanyl)-acetamide
CID 648292
N-Benzo[1,3]dioxol-5-ylmethyl-2-(1-isopropyl-1H-tetrazol-5-ylsulfanyl)-acetamide
CID 1452351
N-[2-(benzyloxy)benzyl]-N-{2-[(1-methyl-1H-tetraazol-5-yl)sulfanyl]ethyl}amine
CID 1817840

Frequently Asked Questions

What is the IUPAC name of N-[(4-ethoxy-3-methoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine?
The IUPAC name of N-[(4-ethoxy-3-methoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine (CID 6485951) is N-[(4-ethoxy-3-methoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine.
What is the SMILES notation for N-[(4-ethoxy-3-methoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine?
The canonical SMILES for N-[(4-ethoxy-3-methoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine is CCOc1ccc(CNCCCSc2nnnn2C)cc1OC.
What is the InChIKey of N-[(4-ethoxy-3-methoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine?
The InChIKey is CVMCJWBGPRSQNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N5O2S/c1-4-22-13-7-6-12(10-14(13)21-3)11-16-8-5-9-23-15-17-18-19-20(15)2/h6-7,10,16H,4-5,8-9,11H2,1-3H3.
What are the key properties of N-[(4-ethoxy-3-methoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine?
N-[(4-ethoxy-3-methoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine has a molecular weight of 337.45 g/mol, XLogP of 1.89, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethoxy-3-methoxyphenyl)methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine is sourced from PubChem (CID 6485951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).