3-(1-cyclooctyltetrazol-5-yl)-4-methylaniline

C16H23N5 — CID 61353650

IUPAC3-(1-cyclooctyltetrazol-5-yl)-4-methylaniline
SMILESCc1ccc(N)cc1-c1nnnn1C1CCCCCCC1
InChIInChI=1S/C16H23N5/c1-12-9-10-13(17)11-15(12)16-18-19-20-21(16)14-7-5-3-2-4-6-8-14/h9-11,14H,2-8,17H2,1H3
InChIKeyNASNKPBBAOXGNL-UHFFFAOYSA-N
MW285.39 g/mol
LogP3.52
Rot. Bonds2

About 3-(1-cyclooctyltetrazol-5-yl)-4-methylaniline

3-(1-cyclooctyltetrazol-5-yl)-4-methylaniline (PubChem CID 61353650) has the molecular formula C16H23N5 and a molecular weight of 285.39 g/mol. Its IUPAC name is 3-(1-cyclooctyltetrazol-5-yl)-4-methylaniline.

Molecular Properties

Compound Name3-(1-cyclooctyltetrazol-5-yl)-4-methylaniline
PubChem CID61353650
Molecular FormulaC16H23N5
Molecular Weight285.39 g/mol
Exact Mass285.20
IUPAC Name3-(1-cyclooctyltetrazol-5-yl)-4-methylaniline
SMILESCc1ccc(N)cc1-c1nnnn1C1CCCCCCC1
InChIInChI=1S/C16H23N5/c1-12-9-10-13(17)11-15(12)16-18-19-20-21(16)14-7-5-3-2-4-6-8-14/h9-11,14H,2-8,17H2,1H3
InChIKeyNASNKPBBAOXGNL-UHFFFAOYSA-N
XLogP3.52
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(1-cyclooctyltetrazol-5-yl)-4-fluoroaniline
CID 61353453
4-chloro-3-(1-cyclopentyltetrazol-5-yl)aniline
CID 61378718
3-[1-(1,1-dioxothian-3-yl)tetrazol-5-yl]-4-methylaniline
CID 63924749
4-(1-cyclobutyltetrazol-5-yl)-3-fluoroaniline
CID 62414238
3-[1-(2,4-dimethylcyclohexyl)tetrazol-5-yl]-4-methylaniline
CID 63998779
3-[1-(1-cyclohexylethyl)tetrazol-5-yl]-4-methylaniline
CID 62406509
3-(1-cyclohexyltetrazol-5-yl)aniline
CID 61351420
3-(1-cycloheptyltetrazol-5-yl)-2-methylaniline
CID 61354468
2-(1-cycloheptyltetrazol-5-yl)-4-methoxyaniline
CID 61354470
2-(1-cyclohexyltetrazol-5-yl)-4-methoxyaniline
CID 61376382
3-[1-(cyclopropylmethyl)tetrazol-5-yl]-4-methylaniline
CID 61352252
2-(1-cyclobutyltetrazol-5-yl)-4-methylaniline
CID 65454710

Frequently Asked Questions

What is the IUPAC name of 3-(1-cyclooctyltetrazol-5-yl)-4-methylaniline?
The IUPAC name of 3-(1-cyclooctyltetrazol-5-yl)-4-methylaniline (CID 61353650) is 3-(1-cyclooctyltetrazol-5-yl)-4-methylaniline.
What is the SMILES notation for 3-(1-cyclooctyltetrazol-5-yl)-4-methylaniline?
The canonical SMILES for 3-(1-cyclooctyltetrazol-5-yl)-4-methylaniline is Cc1ccc(N)cc1-c1nnnn1C1CCCCCCC1.
What is the InChIKey of 3-(1-cyclooctyltetrazol-5-yl)-4-methylaniline?
The InChIKey is NASNKPBBAOXGNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5/c1-12-9-10-13(17)11-15(12)16-18-19-20-21(16)14-7-5-3-2-4-6-8-14/h9-11,14H,2-8,17H2,1H3.
What are the key properties of 3-(1-cyclooctyltetrazol-5-yl)-4-methylaniline?
3-(1-cyclooctyltetrazol-5-yl)-4-methylaniline has a molecular weight of 285.39 g/mol, XLogP of 3.52, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-cyclooctyltetrazol-5-yl)-4-methylaniline is sourced from PubChem (CID 61353650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).