2-[1-(2-ethoxyethyl)tetrazol-5-yl]-3-methylaniline

C12H17N5O — CID 61353827

IUPAC2-[1-(2-ethoxyethyl)tetrazol-5-yl]-3-methylaniline
SMILESCCOCCn1nnnc1-c1c(C)cccc1N
InChIInChI=1S/C12H17N5O/c1-3-18-8-7-17-12(14-15-16-17)11-9(2)5-4-6-10(11)13/h4-6H,3,7-8,13H2,1-2H3
InChIKeyDTJHDZYURLZNPD-UHFFFAOYSA-N
MW247.30 g/mol
LogP1.27
Rot. Bonds5

About 2-[1-(2-ethoxyethyl)tetrazol-5-yl]-3-methylaniline

2-[1-(2-ethoxyethyl)tetrazol-5-yl]-3-methylaniline (PubChem CID 61353827) has the molecular formula C12H17N5O and a molecular weight of 247.30 g/mol. Its IUPAC name is 2-[1-(2-ethoxyethyl)tetrazol-5-yl]-3-methylaniline.

Molecular Properties

Compound Name2-[1-(2-ethoxyethyl)tetrazol-5-yl]-3-methylaniline
PubChem CID61353827
Molecular FormulaC12H17N5O
Molecular Weight247.30 g/mol
Exact Mass247.14
IUPAC Name2-[1-(2-ethoxyethyl)tetrazol-5-yl]-3-methylaniline
SMILESCCOCCn1nnnc1-c1c(C)cccc1N
InChIInChI=1S/C12H17N5O/c1-3-18-8-7-17-12(14-15-16-17)11-9(2)5-4-6-10(11)13/h4-6H,3,7-8,13H2,1-2H3
InChIKeyDTJHDZYURLZNPD-UHFFFAOYSA-N
XLogP1.27
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(2-ethoxyethyl)tetrazol-5-yl]-3-methoxyaniline
CID 81414882
3-chloro-2-[1-(3-ethoxypropyl)tetrazol-5-yl]aniline
CID 63662561
2-[1-(cyclopropylmethyl)tetrazol-5-yl]-3-methylaniline
CID 61351467
3-methyl-2-[1-(4-propan-2-yloxybutyl)tetrazol-5-yl]aniline
CID 106010851
3-chloro-2-[1-(2-methoxyethyl)tetrazol-5-yl]aniline
CID 63663648
2-[1-(2,2-dimethylpropyl)tetrazol-5-yl]-3-methylaniline
CID 61377038
3-methyl-2-[1-(5,5,5-trifluoropentyl)tetrazol-5-yl]aniline
CID 115521943
3-methoxy-2-(1-propyltetrazol-5-yl)aniline
CID 81413821
3-methyl-2-[1-(3-methyl-2-propan-2-ylbutyl)tetrazol-5-yl]aniline
CID 102907804
5-[1-(2-ethoxyethyl)tetrazol-5-yl]-2,4-difluoroaniline
CID 61351435
2-chloro-4-[1-(3-ethoxypropyl)tetrazol-5-yl]aniline
CID 82787384
2-[1-(3-ethoxypropyl)tetrazol-5-yl]-4-fluoroaniline
CID 61378138

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-ethoxyethyl)tetrazol-5-yl]-3-methylaniline?
The IUPAC name of 2-[1-(2-ethoxyethyl)tetrazol-5-yl]-3-methylaniline (CID 61353827) is 2-[1-(2-ethoxyethyl)tetrazol-5-yl]-3-methylaniline.
What is the SMILES notation for 2-[1-(2-ethoxyethyl)tetrazol-5-yl]-3-methylaniline?
The canonical SMILES for 2-[1-(2-ethoxyethyl)tetrazol-5-yl]-3-methylaniline is CCOCCn1nnnc1-c1c(C)cccc1N.
What is the InChIKey of 2-[1-(2-ethoxyethyl)tetrazol-5-yl]-3-methylaniline?
The InChIKey is DTJHDZYURLZNPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O/c1-3-18-8-7-17-12(14-15-16-17)11-9(2)5-4-6-10(11)13/h4-6H,3,7-8,13H2,1-2H3.
What are the key properties of 2-[1-(2-ethoxyethyl)tetrazol-5-yl]-3-methylaniline?
2-[1-(2-ethoxyethyl)tetrazol-5-yl]-3-methylaniline has a molecular weight of 247.30 g/mol, XLogP of 1.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-ethoxyethyl)tetrazol-5-yl]-3-methylaniline is sourced from PubChem (CID 61353827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).