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

C13H18ClN5O — CID 115936270

IUPAC2-chloro-3-[1-(1-methoxypentan-2-yl)tetrazol-5-yl]aniline
SMILESCCCC(COC)n1nnnc1-c1cccc(N)c1Cl
InChIInChI=1S/C13H18ClN5O/c1-3-5-9(8-20-2)19-13(16-17-18-19)10-6-4-7-11(15)12(10)14/h4,6-7,9H,3,5,8,15H2,1-2H3
InChIKeyCMEMKEJILTWGMI-UHFFFAOYSA-N
MW295.77 g/mol
LogP2.56
Rot. Bonds6

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

2-chloro-3-[1-(1-methoxypentan-2-yl)tetrazol-5-yl]aniline (PubChem CID 115936270) has the molecular formula C13H18ClN5O and a molecular weight of 295.77 g/mol. Its IUPAC name is 2-chloro-3-[1-(1-methoxypentan-2-yl)tetrazol-5-yl]aniline.

Molecular Properties

Compound Name2-chloro-3-[1-(1-methoxypentan-2-yl)tetrazol-5-yl]aniline
PubChem CID115936270
Molecular FormulaC13H18ClN5O
Molecular Weight295.77 g/mol
Exact Mass295.12
IUPAC Name2-chloro-3-[1-(1-methoxypentan-2-yl)tetrazol-5-yl]aniline
SMILESCCCC(COC)n1nnnc1-c1cccc(N)c1Cl
InChIInChI=1S/C13H18ClN5O/c1-3-5-9(8-20-2)19-13(16-17-18-19)10-6-4-7-11(15)12(10)14/h4,6-7,9H,3,5,8,15H2,1-2H3
InChIKeyCMEMKEJILTWGMI-UHFFFAOYSA-N
XLogP2.56
TPSA78.85 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 ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-3-[1-(1-methoxybutan-2-yl)tetrazol-5-yl]aniline
CID 112580505
2-chloro-3-[1-(3-methoxy-2-methylpropyl)tetrazol-5-yl]aniline
CID 112580492
3-methoxy-4-[1-(1-methoxypentan-2-yl)tetrazol-5-yl]aniline
CID 104784596
2-(1-octan-4-yltetrazol-5-yl)aniline
CID 106026899
2-chloro-3-[1-(1-methylsulfonylpropan-2-yl)tetrazol-5-yl]aniline
CID 115936272
4-chloro-3-(1-hexan-3-yltetrazol-5-yl)aniline
CID 62119532
2-chloro-6-(1-propan-2-yltetrazol-5-yl)aniline
CID 115547874
3-(1-butan-2-yltetrazol-5-yl)-2-methoxyaniline
CID 113386681
3-chloro-2-[1-(4-methoxybutan-2-yl)tetrazol-5-yl]aniline
CID 64604109
5-bromo-3-[1-(1-methoxybutan-2-yl)tetrazol-5-yl]-2-methylaniline
CID 107874009
3-(1-hexan-3-yltetrazol-5-yl)aniline
CID 62119163
2-methyl-3-(1-octan-2-yltetrazol-5-yl)aniline
CID 61478494

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-[1-(1-methoxypentan-2-yl)tetrazol-5-yl]aniline?
The IUPAC name of 2-chloro-3-[1-(1-methoxypentan-2-yl)tetrazol-5-yl]aniline (CID 115936270) is 2-chloro-3-[1-(1-methoxypentan-2-yl)tetrazol-5-yl]aniline.
What is the SMILES notation for 2-chloro-3-[1-(1-methoxypentan-2-yl)tetrazol-5-yl]aniline?
The canonical SMILES for 2-chloro-3-[1-(1-methoxypentan-2-yl)tetrazol-5-yl]aniline is CCCC(COC)n1nnnc1-c1cccc(N)c1Cl.
What is the InChIKey of 2-chloro-3-[1-(1-methoxypentan-2-yl)tetrazol-5-yl]aniline?
The InChIKey is CMEMKEJILTWGMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN5O/c1-3-5-9(8-20-2)19-13(16-17-18-19)10-6-4-7-11(15)12(10)14/h4,6-7,9H,3,5,8,15H2,1-2H3.
What are the key properties of 2-chloro-3-[1-(1-methoxypentan-2-yl)tetrazol-5-yl]aniline?
2-chloro-3-[1-(1-methoxypentan-2-yl)tetrazol-5-yl]aniline has a molecular weight of 295.77 g/mol, XLogP of 2.56, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-[1-(1-methoxypentan-2-yl)tetrazol-5-yl]aniline is sourced from PubChem (CID 115936270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).