2-chloro-6-[1-(3-methylcyclohexyl)tetrazol-5-yl]aniline

C14H18ClN5 — CID 115547862

IUPAC2-chloro-6-[1-(3-methylcyclohexyl)tetrazol-5-yl]aniline
SMILESCC1CCCC(n2nnnc2-c2cccc(Cl)c2N)C1
InChIInChI=1S/C14H18ClN5/c1-9-4-2-5-10(8-9)20-14(17-18-19-20)11-6-3-7-12(15)13(11)16/h3,6-7,9-10H,2,4-5,8,16H2,1H3
InChIKeyXNIXXBQYPCTRCZ-UHFFFAOYSA-N
MW291.79 g/mol
LogP3.33
Rot. Bonds2

About 2-chloro-6-[1-(3-methylcyclohexyl)tetrazol-5-yl]aniline

2-chloro-6-[1-(3-methylcyclohexyl)tetrazol-5-yl]aniline (PubChem CID 115547862) has the molecular formula C14H18ClN5 and a molecular weight of 291.79 g/mol. Its IUPAC name is 2-chloro-6-[1-(3-methylcyclohexyl)tetrazol-5-yl]aniline.

Molecular Properties

Compound Name2-chloro-6-[1-(3-methylcyclohexyl)tetrazol-5-yl]aniline
PubChem CID115547862
Molecular FormulaC14H18ClN5
Molecular Weight291.79 g/mol
Exact Mass291.13
IUPAC Name2-chloro-6-[1-(3-methylcyclohexyl)tetrazol-5-yl]aniline
SMILESCC1CCCC(n2nnnc2-c2cccc(Cl)c2N)C1
InChIInChI=1S/C14H18ClN5/c1-9-4-2-5-10(8-9)20-14(17-18-19-20)11-6-3-7-12(15)13(11)16/h3,6-7,9-10H,2,4-5,8,16H2,1H3
InChIKeyXNIXXBQYPCTRCZ-UHFFFAOYSA-N
XLogP3.33
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.79
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[1-(3-methylcyclohexyl)tetrazol-5-yl]aniline?
The IUPAC name of 2-chloro-6-[1-(3-methylcyclohexyl)tetrazol-5-yl]aniline (CID 115547862) is 2-chloro-6-[1-(3-methylcyclohexyl)tetrazol-5-yl]aniline.
What is the SMILES notation for 2-chloro-6-[1-(3-methylcyclohexyl)tetrazol-5-yl]aniline?
The canonical SMILES for 2-chloro-6-[1-(3-methylcyclohexyl)tetrazol-5-yl]aniline is CC1CCCC(n2nnnc2-c2cccc(Cl)c2N)C1.
What is the InChIKey of 2-chloro-6-[1-(3-methylcyclohexyl)tetrazol-5-yl]aniline?
The InChIKey is XNIXXBQYPCTRCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN5/c1-9-4-2-5-10(8-9)20-14(17-18-19-20)11-6-3-7-12(15)13(11)16/h3,6-7,9-10H,2,4-5,8,16H2,1H3.
What are the key properties of 2-chloro-6-[1-(3-methylcyclohexyl)tetrazol-5-yl]aniline?
2-chloro-6-[1-(3-methylcyclohexyl)tetrazol-5-yl]aniline has a molecular weight of 291.79 g/mol, XLogP of 3.33, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[1-(3-methylcyclohexyl)tetrazol-5-yl]aniline is sourced from PubChem (CID 115547862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).