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

C14H20ClN5 — CID 115326818

IUPAC3-chloro-5-[1-(5-methylhexyl)tetrazol-5-yl]aniline
SMILESCC(C)CCCCn1nnnc1-c1cc(N)cc(Cl)c1
InChIInChI=1S/C14H20ClN5/c1-10(2)5-3-4-6-20-14(17-18-19-20)11-7-12(15)9-13(16)8-11/h7-10H,3-6,16H2,1-2H3
InChIKeyJKLAWCDNVICMKW-UHFFFAOYSA-N
MW293.80 g/mol
LogP3.40
Rot. Bonds6

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

3-chloro-5-[1-(5-methylhexyl)tetrazol-5-yl]aniline (PubChem CID 115326818) has the molecular formula C14H20ClN5 and a molecular weight of 293.80 g/mol. Its IUPAC name is 3-chloro-5-[1-(5-methylhexyl)tetrazol-5-yl]aniline.

Molecular Properties

Compound Name3-chloro-5-[1-(5-methylhexyl)tetrazol-5-yl]aniline
PubChem CID115326818
Molecular FormulaC14H20ClN5
Molecular Weight293.80 g/mol
Exact Mass293.14
IUPAC Name3-chloro-5-[1-(5-methylhexyl)tetrazol-5-yl]aniline
SMILESCC(C)CCCCn1nnnc1-c1cc(N)cc(Cl)c1
InChIInChI=1S/C14H20ClN5/c1-10(2)5-3-4-6-20-14(17-18-19-20)11-7-12(15)9-13(16)8-11/h7-10H,3-6,16H2,1-2H3
InChIKeyJKLAWCDNVICMKW-UHFFFAOYSA-N
XLogP3.40
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.80
LogP ≤ 53.40
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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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[1-(5-methylhexyl)tetrazol-5-yl]aniline?
The IUPAC name of 3-chloro-5-[1-(5-methylhexyl)tetrazol-5-yl]aniline (CID 115326818) is 3-chloro-5-[1-(5-methylhexyl)tetrazol-5-yl]aniline.
What is the SMILES notation for 3-chloro-5-[1-(5-methylhexyl)tetrazol-5-yl]aniline?
The canonical SMILES for 3-chloro-5-[1-(5-methylhexyl)tetrazol-5-yl]aniline is CC(C)CCCCn1nnnc1-c1cc(N)cc(Cl)c1.
What is the InChIKey of 3-chloro-5-[1-(5-methylhexyl)tetrazol-5-yl]aniline?
The InChIKey is JKLAWCDNVICMKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN5/c1-10(2)5-3-4-6-20-14(17-18-19-20)11-7-12(15)9-13(16)8-11/h7-10H,3-6,16H2,1-2H3.
What are the key properties of 3-chloro-5-[1-(5-methylhexyl)tetrazol-5-yl]aniline?
3-chloro-5-[1-(5-methylhexyl)tetrazol-5-yl]aniline has a molecular weight of 293.80 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[1-(5-methylhexyl)tetrazol-5-yl]aniline is sourced from PubChem (CID 115326818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).