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

C12H16ClN5O — CID 64604109

IUPAC3-chloro-2-[1-(4-methoxybutan-2-yl)tetrazol-5-yl]aniline
SMILESCOCCC(C)n1nnnc1-c1c(N)cccc1Cl
InChIInChI=1S/C12H16ClN5O/c1-8(6-7-19-2)18-12(15-16-17-18)11-9(13)4-3-5-10(11)14/h3-5,8H,6-7,14H2,1-2H3
InChIKeyHZIIUIHCVSIGAE-UHFFFAOYSA-N
MW281.75 g/mol
LogP2.17
Rot. Bonds5

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

3-chloro-2-[1-(4-methoxybutan-2-yl)tetrazol-5-yl]aniline (PubChem CID 64604109) has the molecular formula C12H16ClN5O and a molecular weight of 281.75 g/mol. Its IUPAC name is 3-chloro-2-[1-(4-methoxybutan-2-yl)tetrazol-5-yl]aniline.

Molecular Properties

Compound Name3-chloro-2-[1-(4-methoxybutan-2-yl)tetrazol-5-yl]aniline
PubChem CID64604109
Molecular FormulaC12H16ClN5O
Molecular Weight281.75 g/mol
Exact Mass281.10
IUPAC Name3-chloro-2-[1-(4-methoxybutan-2-yl)tetrazol-5-yl]aniline
SMILESCOCCC(C)n1nnnc1-c1c(N)cccc1Cl
InChIInChI=1S/C12H16ClN5O/c1-8(6-7-19-2)18-12(15-16-17-18)11-9(13)4-3-5-10(11)14/h3-5,8H,6-7,14H2,1-2H3
InChIKeyHZIIUIHCVSIGAE-UHFFFAOYSA-N
XLogP2.17
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.75
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[1-(4-methoxybutan-2-yl)tetrazol-5-yl]aniline?
The IUPAC name of 3-chloro-2-[1-(4-methoxybutan-2-yl)tetrazol-5-yl]aniline (CID 64604109) is 3-chloro-2-[1-(4-methoxybutan-2-yl)tetrazol-5-yl]aniline.
What is the SMILES notation for 3-chloro-2-[1-(4-methoxybutan-2-yl)tetrazol-5-yl]aniline?
The canonical SMILES for 3-chloro-2-[1-(4-methoxybutan-2-yl)tetrazol-5-yl]aniline is COCCC(C)n1nnnc1-c1c(N)cccc1Cl.
What is the InChIKey of 3-chloro-2-[1-(4-methoxybutan-2-yl)tetrazol-5-yl]aniline?
The InChIKey is HZIIUIHCVSIGAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN5O/c1-8(6-7-19-2)18-12(15-16-17-18)11-9(13)4-3-5-10(11)14/h3-5,8H,6-7,14H2,1-2H3.
What are the key properties of 3-chloro-2-[1-(4-methoxybutan-2-yl)tetrazol-5-yl]aniline?
3-chloro-2-[1-(4-methoxybutan-2-yl)tetrazol-5-yl]aniline has a molecular weight of 281.75 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[1-(4-methoxybutan-2-yl)tetrazol-5-yl]aniline is sourced from PubChem (CID 64604109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).