2-methyl-3-(1-octan-2-yltetrazol-5-yl)aniline

C16H25N5 — CID 61478494

IUPAC2-methyl-3-(1-octan-2-yltetrazol-5-yl)aniline
SMILESCCCCCCC(C)n1nnnc1-c1cccc(N)c1C
InChIInChI=1S/C16H25N5/c1-4-5-6-7-9-12(2)21-16(18-19-20-21)14-10-8-11-15(17)13(14)3/h8,10-12H,4-7,9,17H2,1-3H3
InChIKeyWNMWQLWPNUTULE-UHFFFAOYSA-N
MW287.41 g/mol
LogP3.76
Rot. Bonds7

About 2-methyl-3-(1-octan-2-yltetrazol-5-yl)aniline

2-methyl-3-(1-octan-2-yltetrazol-5-yl)aniline (PubChem CID 61478494) has the molecular formula C16H25N5 and a molecular weight of 287.41 g/mol. Its IUPAC name is 2-methyl-3-(1-octan-2-yltetrazol-5-yl)aniline.

Molecular Properties

Compound Name2-methyl-3-(1-octan-2-yltetrazol-5-yl)aniline
PubChem CID61478494
Molecular FormulaC16H25N5
Molecular Weight287.41 g/mol
Exact Mass287.21
IUPAC Name2-methyl-3-(1-octan-2-yltetrazol-5-yl)aniline
SMILESCCCCCCC(C)n1nnnc1-c1cccc(N)c1C
InChIInChI=1S/C16H25N5/c1-4-5-6-7-9-12(2)21-16(18-19-20-21)14-10-8-11-15(17)13(14)3/h8,10-12H,4-7,9,17H2,1-3H3
InChIKeyWNMWQLWPNUTULE-UHFFFAOYSA-N
XLogP3.76
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-2-(1-octan-2-yltetrazol-5-yl)aniline
CID 63463613
4-chloro-2-(1-octan-2-yltetrazol-5-yl)aniline
CID 63463614
2-(1-hexan-2-yltetrazol-5-yl)-3-methylaniline
CID 55049972
4-methyl-3-(1-octan-2-yltetrazol-5-yl)aniline
CID 61477974
3-[1-(3-ethylpentan-2-yl)tetrazol-5-yl]-2-methylaniline
CID 63837713
2-(1-octan-4-yltetrazol-5-yl)aniline
CID 106026899
3-(1-butan-2-yltetrazol-5-yl)-2-methoxyaniline
CID 113386681
2-chloro-3-[1-(1-methylsulfonylpropan-2-yl)tetrazol-5-yl]aniline
CID 115936272
2-fluoro-5-(1-hexan-2-yltetrazol-5-yl)aniline
CID 62198986
3-[1-(3-ethylpentan-3-yl)tetrazol-5-yl]-2-methylaniline
CID 65039057
3-methoxy-2-[1-(5-methylhexan-2-yl)tetrazol-5-yl]aniline
CID 81397001
2-(1-butan-2-yltetrazol-5-yl)-3-methoxyaniline
CID 81414304

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(1-octan-2-yltetrazol-5-yl)aniline?
The IUPAC name of 2-methyl-3-(1-octan-2-yltetrazol-5-yl)aniline (CID 61478494) is 2-methyl-3-(1-octan-2-yltetrazol-5-yl)aniline.
What is the SMILES notation for 2-methyl-3-(1-octan-2-yltetrazol-5-yl)aniline?
The canonical SMILES for 2-methyl-3-(1-octan-2-yltetrazol-5-yl)aniline is CCCCCCC(C)n1nnnc1-c1cccc(N)c1C.
What is the InChIKey of 2-methyl-3-(1-octan-2-yltetrazol-5-yl)aniline?
The InChIKey is WNMWQLWPNUTULE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5/c1-4-5-6-7-9-12(2)21-16(18-19-20-21)14-10-8-11-15(17)13(14)3/h8,10-12H,4-7,9,17H2,1-3H3.
What are the key properties of 2-methyl-3-(1-octan-2-yltetrazol-5-yl)aniline?
2-methyl-3-(1-octan-2-yltetrazol-5-yl)aniline has a molecular weight of 287.41 g/mol, XLogP of 3.76, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(1-octan-2-yltetrazol-5-yl)aniline is sourced from PubChem (CID 61478494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).