2-chloro-4-[1-(3-ethoxypropyl)tetrazol-5-yl]aniline

C12H16ClN5O — CID 82787384

IUPAC2-chloro-4-[1-(3-ethoxypropyl)tetrazol-5-yl]aniline
SMILESCCOCCCn1nnnc1-c1ccc(N)c(Cl)c1
InChIInChI=1S/C12H16ClN5O/c1-2-19-7-3-6-18-12(15-16-17-18)9-4-5-11(14)10(13)8-9/h4-5,8H,2-3,6-7,14H2,1H3
InChIKeyOKKGZPGFGAOGPH-UHFFFAOYSA-N
MW281.75 g/mol
LogP2.00
Rot. Bonds6

About 2-chloro-4-[1-(3-ethoxypropyl)tetrazol-5-yl]aniline

2-chloro-4-[1-(3-ethoxypropyl)tetrazol-5-yl]aniline (PubChem CID 82787384) has the molecular formula C12H16ClN5O and a molecular weight of 281.75 g/mol. Its IUPAC name is 2-chloro-4-[1-(3-ethoxypropyl)tetrazol-5-yl]aniline.

Molecular Properties

Compound Name2-chloro-4-[1-(3-ethoxypropyl)tetrazol-5-yl]aniline
PubChem CID82787384
Molecular FormulaC12H16ClN5O
Molecular Weight281.75 g/mol
Exact Mass281.10
IUPAC Name2-chloro-4-[1-(3-ethoxypropyl)tetrazol-5-yl]aniline
SMILESCCOCCCn1nnnc1-c1ccc(N)c(Cl)c1
InChIInChI=1S/C12H16ClN5O/c1-2-19-7-3-6-18-12(15-16-17-18)9-4-5-11(14)10(13)8-9/h4-5,8H,2-3,6-7,14H2,1H3
InChIKeyOKKGZPGFGAOGPH-UHFFFAOYSA-N
XLogP2.00
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.75
LogP ≤ 52.00
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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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[1-(3-ethoxypropyl)tetrazol-5-yl]aniline?
The IUPAC name of 2-chloro-4-[1-(3-ethoxypropyl)tetrazol-5-yl]aniline (CID 82787384) is 2-chloro-4-[1-(3-ethoxypropyl)tetrazol-5-yl]aniline.
What is the SMILES notation for 2-chloro-4-[1-(3-ethoxypropyl)tetrazol-5-yl]aniline?
The canonical SMILES for 2-chloro-4-[1-(3-ethoxypropyl)tetrazol-5-yl]aniline is CCOCCCn1nnnc1-c1ccc(N)c(Cl)c1.
What is the InChIKey of 2-chloro-4-[1-(3-ethoxypropyl)tetrazol-5-yl]aniline?
The InChIKey is OKKGZPGFGAOGPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN5O/c1-2-19-7-3-6-18-12(15-16-17-18)9-4-5-11(14)10(13)8-9/h4-5,8H,2-3,6-7,14H2,1H3.
What are the key properties of 2-chloro-4-[1-(3-ethoxypropyl)tetrazol-5-yl]aniline?
2-chloro-4-[1-(3-ethoxypropyl)tetrazol-5-yl]aniline has a molecular weight of 281.75 g/mol, XLogP of 2.00, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[1-(3-ethoxypropyl)tetrazol-5-yl]aniline is sourced from PubChem (CID 82787384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).