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

C13H18ClN5O — CID 82946634

IUPAC3-chloro-4-[1-(3-propoxypropyl)tetrazol-5-yl]aniline
SMILESCCCOCCCn1nnnc1-c1ccc(N)cc1Cl
InChIInChI=1S/C13H18ClN5O/c1-2-7-20-8-3-6-19-13(16-17-18-19)11-5-4-10(15)9-12(11)14/h4-5,9H,2-3,6-8,15H2,1H3
InChIKeyGSEBVJZSSRQZOU-UHFFFAOYSA-N
MW295.77 g/mol
LogP2.39
Rot. Bonds7

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

3-chloro-4-[1-(3-propoxypropyl)tetrazol-5-yl]aniline (PubChem CID 82946634) has the molecular formula C13H18ClN5O and a molecular weight of 295.77 g/mol. Its IUPAC name is 3-chloro-4-[1-(3-propoxypropyl)tetrazol-5-yl]aniline.

Molecular Properties

Compound Name3-chloro-4-[1-(3-propoxypropyl)tetrazol-5-yl]aniline
PubChem CID82946634
Molecular FormulaC13H18ClN5O
Molecular Weight295.77 g/mol
Exact Mass295.12
IUPAC Name3-chloro-4-[1-(3-propoxypropyl)tetrazol-5-yl]aniline
SMILESCCCOCCCn1nnnc1-c1ccc(N)cc1Cl
InChIInChI=1S/C13H18ClN5O/c1-2-7-20-8-3-6-19-13(16-17-18-19)11-5-4-10(15)9-12(11)14/h4-5,9H,2-3,6-8,15H2,1H3
InChIKeyGSEBVJZSSRQZOU-UHFFFAOYSA-N
XLogP2.39
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.77
LogP ≤ 52.39
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 3-chloro-4-[1-(3-propoxypropyl)tetrazol-5-yl]aniline?
The IUPAC name of 3-chloro-4-[1-(3-propoxypropyl)tetrazol-5-yl]aniline (CID 82946634) is 3-chloro-4-[1-(3-propoxypropyl)tetrazol-5-yl]aniline.
What is the SMILES notation for 3-chloro-4-[1-(3-propoxypropyl)tetrazol-5-yl]aniline?
The canonical SMILES for 3-chloro-4-[1-(3-propoxypropyl)tetrazol-5-yl]aniline is CCCOCCCn1nnnc1-c1ccc(N)cc1Cl.
What is the InChIKey of 3-chloro-4-[1-(3-propoxypropyl)tetrazol-5-yl]aniline?
The InChIKey is GSEBVJZSSRQZOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN5O/c1-2-7-20-8-3-6-19-13(16-17-18-19)11-5-4-10(15)9-12(11)14/h4-5,9H,2-3,6-8,15H2,1H3.
What are the key properties of 3-chloro-4-[1-(3-propoxypropyl)tetrazol-5-yl]aniline?
3-chloro-4-[1-(3-propoxypropyl)tetrazol-5-yl]aniline has a molecular weight of 295.77 g/mol, XLogP of 2.39, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[1-(3-propoxypropyl)tetrazol-5-yl]aniline is sourced from PubChem (CID 82946634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).