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

C12H16ClN5O — CID 112580505

IUPAC2-chloro-3-[1-(1-methoxybutan-2-yl)tetrazol-5-yl]aniline
SMILESCCC(COC)n1nnnc1-c1cccc(N)c1Cl
InChIInChI=1S/C12H16ClN5O/c1-3-8(7-19-2)18-12(15-16-17-18)9-5-4-6-10(14)11(9)13/h4-6,8H,3,7,14H2,1-2H3
InChIKeyYBPVAZRGYQVGGO-UHFFFAOYSA-N
MW281.75 g/mol
LogP2.17
Rot. Bonds5

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

2-chloro-3-[1-(1-methoxybutan-2-yl)tetrazol-5-yl]aniline (PubChem CID 112580505) has the molecular formula C12H16ClN5O and a molecular weight of 281.75 g/mol. Its IUPAC name is 2-chloro-3-[1-(1-methoxybutan-2-yl)tetrazol-5-yl]aniline.

Molecular Properties

Compound Name2-chloro-3-[1-(1-methoxybutan-2-yl)tetrazol-5-yl]aniline
PubChem CID112580505
Molecular FormulaC12H16ClN5O
Molecular Weight281.75 g/mol
Exact Mass281.10
IUPAC Name2-chloro-3-[1-(1-methoxybutan-2-yl)tetrazol-5-yl]aniline
SMILESCCC(COC)n1nnnc1-c1cccc(N)c1Cl
InChIInChI=1S/C12H16ClN5O/c1-3-8(7-19-2)18-12(15-16-17-18)9-5-4-6-10(14)11(9)13/h4-6,8H,3,7,14H2,1-2H3
InChIKeyYBPVAZRGYQVGGO-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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Related Compounds

2-chloro-3-[1-(1-methoxypentan-2-yl)tetrazol-5-yl]aniline
CID 115936270
2-chloro-3-[1-(3-methoxy-2-methylpropyl)tetrazol-5-yl]aniline
CID 112580492
5-bromo-3-[1-(1-methoxybutan-2-yl)tetrazol-5-yl]-2-methylaniline
CID 107874009
2-chloro-3-[1-(1-methylsulfonylpropan-2-yl)tetrazol-5-yl]aniline
CID 115936272
3-(1-butan-2-yltetrazol-5-yl)-2-methoxyaniline
CID 113386681
3-[1-(3-ethylpentan-2-yl)tetrazol-5-yl]-2-methylaniline
CID 63837713
3-methoxy-4-[1-(1-methoxypentan-2-yl)tetrazol-5-yl]aniline
CID 104784596
2-chloro-6-(1-propan-2-yltetrazol-5-yl)aniline
CID 115547874
4,5-dimethoxy-2-(1-pentan-3-yltetrazol-5-yl)aniline
CID 61377736
3-ethoxy-5-[1-(1-methoxybutan-2-yl)tetrazol-5-yl]aniline
CID 81102697
4-methoxy-3-(1-pentan-3-yltetrazol-5-yl)aniline
CID 61378324
2-(1-octan-4-yltetrazol-5-yl)aniline
CID 106026899

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-[1-(1-methoxybutan-2-yl)tetrazol-5-yl]aniline?
The IUPAC name of 2-chloro-3-[1-(1-methoxybutan-2-yl)tetrazol-5-yl]aniline (CID 112580505) is 2-chloro-3-[1-(1-methoxybutan-2-yl)tetrazol-5-yl]aniline.
What is the SMILES notation for 2-chloro-3-[1-(1-methoxybutan-2-yl)tetrazol-5-yl]aniline?
The canonical SMILES for 2-chloro-3-[1-(1-methoxybutan-2-yl)tetrazol-5-yl]aniline is CCC(COC)n1nnnc1-c1cccc(N)c1Cl.
What is the InChIKey of 2-chloro-3-[1-(1-methoxybutan-2-yl)tetrazol-5-yl]aniline?
The InChIKey is YBPVAZRGYQVGGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN5O/c1-3-8(7-19-2)18-12(15-16-17-18)9-5-4-6-10(14)11(9)13/h4-6,8H,3,7,14H2,1-2H3.
What are the key properties of 2-chloro-3-[1-(1-methoxybutan-2-yl)tetrazol-5-yl]aniline?
2-chloro-3-[1-(1-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 2-chloro-3-[1-(1-methoxybutan-2-yl)tetrazol-5-yl]aniline is sourced from PubChem (CID 112580505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).