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

C16H25N5 — CID 61477974

IUPAC4-methyl-3-(1-octan-2-yltetrazol-5-yl)aniline
SMILESCCCCCCC(C)n1nnnc1-c1cc(N)ccc1C
InChIInChI=1S/C16H25N5/c1-4-5-6-7-8-13(3)21-16(18-19-20-21)15-11-14(17)10-9-12(15)2/h9-11,13H,4-8,17H2,1-3H3
InChIKeyIPBXGNFNENVPOQ-UHFFFAOYSA-N
MW287.41 g/mol
LogP3.76
Rot. Bonds7

About 4-methyl-3-(1-octan-2-yltetrazol-5-yl)aniline

4-methyl-3-(1-octan-2-yltetrazol-5-yl)aniline (PubChem CID 61477974) has the molecular formula C16H25N5 and a molecular weight of 287.41 g/mol. Its IUPAC name is 4-methyl-3-(1-octan-2-yltetrazol-5-yl)aniline.

Molecular Properties

Compound Name4-methyl-3-(1-octan-2-yltetrazol-5-yl)aniline
PubChem CID61477974
Molecular FormulaC16H25N5
Molecular Weight287.41 g/mol
Exact Mass287.21
IUPAC Name4-methyl-3-(1-octan-2-yltetrazol-5-yl)aniline
SMILESCCCCCCC(C)n1nnnc1-c1cc(N)ccc1C
InChIInChI=1S/C16H25N5/c1-4-5-6-7-8-13(3)21-16(18-19-20-21)15-11-14(17)10-9-12(15)2/h9-11,13H,4-8,17H2,1-3H3
InChIKeyIPBXGNFNENVPOQ-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
4-methyl-3-[1-(2-methylpentan-3-yl)tetrazol-5-yl]aniline
CID 61470520
2-methyl-3-(1-octan-2-yltetrazol-5-yl)aniline
CID 61478494
3-methyl-4-[1-(5-methylhexan-2-yl)tetrazol-5-yl]aniline
CID 63925147
3-(1-butyltetrazol-5-yl)-4-methylaniline
CID 61352668
3-[1-(2-ethylhexyl)tetrazol-5-yl]-4-methylaniline
CID 107817865
2-(1-hexan-2-yltetrazol-5-yl)-3-methylaniline
CID 55049972
4-[1-(4-methoxybutan-2-yl)tetrazol-5-yl]benzene-1,3-diamine
CID 64605125
3-[1-(1-cyclohexylethyl)tetrazol-5-yl]-4-methylaniline
CID 62406509
2-fluoro-5-(1-hexan-2-yltetrazol-5-yl)aniline
CID 62198986
4-methyl-3-[1-(2-methylbutan-2-yl)tetrazol-5-yl]aniline
CID 61378524

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(1-octan-2-yltetrazol-5-yl)aniline?
The IUPAC name of 4-methyl-3-(1-octan-2-yltetrazol-5-yl)aniline (CID 61477974) is 4-methyl-3-(1-octan-2-yltetrazol-5-yl)aniline.
What is the SMILES notation for 4-methyl-3-(1-octan-2-yltetrazol-5-yl)aniline?
The canonical SMILES for 4-methyl-3-(1-octan-2-yltetrazol-5-yl)aniline is CCCCCCC(C)n1nnnc1-c1cc(N)ccc1C.
What is the InChIKey of 4-methyl-3-(1-octan-2-yltetrazol-5-yl)aniline?
The InChIKey is IPBXGNFNENVPOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5/c1-4-5-6-7-8-13(3)21-16(18-19-20-21)15-11-14(17)10-9-12(15)2/h9-11,13H,4-8,17H2,1-3H3.
What are the key properties of 4-methyl-3-(1-octan-2-yltetrazol-5-yl)aniline?
4-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 4-methyl-3-(1-octan-2-yltetrazol-5-yl)aniline is sourced from PubChem (CID 61477974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).