1-[1-(2-chloro-4-methylphenyl)tetrazol-5-yl]-N-(2-methoxyethyl)ethanamine

C13H18ClN5O — CID 103084794

IUPAC1-[1-(2-chloro-4-methylphenyl)tetrazol-5-yl]-N-(2-methoxyethyl)ethanamine
SMILESCOCCNC(C)c1nnnn1-c1ccc(C)cc1Cl
InChIInChI=1S/C13H18ClN5O/c1-9-4-5-12(11(14)8-9)19-13(16-17-18-19)10(2)15-6-7-20-3/h4-5,8,10,15H,6-7H2,1-3H3
InChIKeyGTMLUMQYTKZJKG-UHFFFAOYSA-N
MW295.77 g/mol
LogP1.92
Rot. Bonds6

About 1-[1-(2-chloro-4-methylphenyl)tetrazol-5-yl]-N-(2-methoxyethyl)ethanamine

1-[1-(2-chloro-4-methylphenyl)tetrazol-5-yl]-N-(2-methoxyethyl)ethanamine (PubChem CID 103084794) has the molecular formula C13H18ClN5O and a molecular weight of 295.77 g/mol. Its IUPAC name is 1-[1-(2-chloro-4-methylphenyl)tetrazol-5-yl]-N-(2-methoxyethyl)ethanamine.

Molecular Properties

Compound Name1-[1-(2-chloro-4-methylphenyl)tetrazol-5-yl]-N-(2-methoxyethyl)ethanamine
PubChem CID103084794
Molecular FormulaC13H18ClN5O
Molecular Weight295.77 g/mol
Exact Mass295.12
IUPAC Name1-[1-(2-chloro-4-methylphenyl)tetrazol-5-yl]-N-(2-methoxyethyl)ethanamine
SMILESCOCCNC(C)c1nnnn1-c1ccc(C)cc1Cl
InChIInChI=1S/C13H18ClN5O/c1-9-4-5-12(11(14)8-9)19-13(16-17-18-19)10(2)15-6-7-20-3/h4-5,8,10,15H,6-7H2,1-3H3
InChIKeyGTMLUMQYTKZJKG-UHFFFAOYSA-N
XLogP1.92
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.77
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[1-(2,4-dichlorophenyl)tetrazol-5-yl]-N-(2-methoxyethyl)ethanamine
CID 103084978
1-[1-(4-bromo-2,3-dichlorophenyl)tetrazol-5-yl]-N-(2-methoxyethyl)ethanamine
CID 107794145
5-(1-chloroethyl)-1-(2-chloro-4-methylphenyl)tetrazole
CID 103084325
N-[1-[1-(2,4-dichlorophenyl)tetrazol-5-yl]ethyl]-2-methylpropan-1-amine
CID 103084976
N-[1-[1-(4-chloro-2-methoxy-5-methylphenyl)tetrazol-5-yl]ethyl]propan-1-amine
CID 103085140
N-(2-methoxyethyl)-1-[1-[2-(3-methylphenyl)ethyl]tetrazol-5-yl]ethanamine
CID 103085567
1-[1-[(4-bromophenyl)methyl]tetrazol-5-yl]-N-(2-methoxyethyl)ethanamine
CID 103085480
N-[1-[1-(2-fluoro-5-methylphenyl)tetrazol-5-yl]ethyl]-2-methylpropan-1-amine
CID 103084797
1-(1-ethyltetrazol-5-yl)-N-(2-methoxyethyl)ethanamine
CID 103085409
N-[[1-(2,4-dichlorophenyl)tetrazol-5-yl]methyl]-2-methoxyethanamine
CID 62737012
N-[1-[1-(5-bromo-2-methylphenyl)tetrazol-5-yl]ethyl]-2-methylpropan-1-amine
CID 103085187
1-[1-(4-bromo-2,3-dichlorophenyl)tetrazol-5-yl]-N-ethylethanamine
CID 107794149

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-chloro-4-methylphenyl)tetrazol-5-yl]-N-(2-methoxyethyl)ethanamine?
The IUPAC name of 1-[1-(2-chloro-4-methylphenyl)tetrazol-5-yl]-N-(2-methoxyethyl)ethanamine (CID 103084794) is 1-[1-(2-chloro-4-methylphenyl)tetrazol-5-yl]-N-(2-methoxyethyl)ethanamine.
What is the SMILES notation for 1-[1-(2-chloro-4-methylphenyl)tetrazol-5-yl]-N-(2-methoxyethyl)ethanamine?
The canonical SMILES for 1-[1-(2-chloro-4-methylphenyl)tetrazol-5-yl]-N-(2-methoxyethyl)ethanamine is COCCNC(C)c1nnnn1-c1ccc(C)cc1Cl.
What is the InChIKey of 1-[1-(2-chloro-4-methylphenyl)tetrazol-5-yl]-N-(2-methoxyethyl)ethanamine?
The InChIKey is GTMLUMQYTKZJKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN5O/c1-9-4-5-12(11(14)8-9)19-13(16-17-18-19)10(2)15-6-7-20-3/h4-5,8,10,15H,6-7H2,1-3H3.
What are the key properties of 1-[1-(2-chloro-4-methylphenyl)tetrazol-5-yl]-N-(2-methoxyethyl)ethanamine?
1-[1-(2-chloro-4-methylphenyl)tetrazol-5-yl]-N-(2-methoxyethyl)ethanamine has a molecular weight of 295.77 g/mol, XLogP of 1.92, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-chloro-4-methylphenyl)tetrazol-5-yl]-N-(2-methoxyethyl)ethanamine is sourced from PubChem (CID 103084794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).