2-bromo-5-[1-(4-methylcyclohexyl)tetrazol-5-yl]aniline

C14H18BrN5 — CID 61376603

IUPAC2-bromo-5-[1-(4-methylcyclohexyl)tetrazol-5-yl]aniline
SMILESCC1CCC(n2nnnc2-c2ccc(Br)c(N)c2)CC1
InChIInChI=1S/C14H18BrN5/c1-9-2-5-11(6-3-9)20-14(17-18-19-20)10-4-7-12(15)13(16)8-10/h4,7-9,11H,2-3,5-6,16H2,1H3
InChIKeyCDHCFRCETIEFBH-UHFFFAOYSA-N
MW336.24 g/mol
LogP3.44
Rot. Bonds2

About 2-bromo-5-[1-(4-methylcyclohexyl)tetrazol-5-yl]aniline

2-bromo-5-[1-(4-methylcyclohexyl)tetrazol-5-yl]aniline (PubChem CID 61376603) has the molecular formula C14H18BrN5 and a molecular weight of 336.24 g/mol. Its IUPAC name is 2-bromo-5-[1-(4-methylcyclohexyl)tetrazol-5-yl]aniline.

Molecular Properties

Compound Name2-bromo-5-[1-(4-methylcyclohexyl)tetrazol-5-yl]aniline
PubChem CID61376603
Molecular FormulaC14H18BrN5
Molecular Weight336.24 g/mol
Exact Mass335.07
IUPAC Name2-bromo-5-[1-(4-methylcyclohexyl)tetrazol-5-yl]aniline
SMILESCC1CCC(n2nnnc2-c2ccc(Br)c(N)c2)CC1
InChIInChI=1S/C14H18BrN5/c1-9-2-5-11(6-3-9)20-14(17-18-19-20)10-4-7-12(15)13(16)8-10/h4,7-9,11H,2-3,5-6,16H2,1H3
InChIKeyCDHCFRCETIEFBH-UHFFFAOYSA-N
XLogP3.44
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.24
LogP ≤ 53.44
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-bromo-5-[1-(4-methylcyclohexyl)tetrazol-5-yl]aniline?
The IUPAC name of 2-bromo-5-[1-(4-methylcyclohexyl)tetrazol-5-yl]aniline (CID 61376603) is 2-bromo-5-[1-(4-methylcyclohexyl)tetrazol-5-yl]aniline.
What is the SMILES notation for 2-bromo-5-[1-(4-methylcyclohexyl)tetrazol-5-yl]aniline?
The canonical SMILES for 2-bromo-5-[1-(4-methylcyclohexyl)tetrazol-5-yl]aniline is CC1CCC(n2nnnc2-c2ccc(Br)c(N)c2)CC1.
What is the InChIKey of 2-bromo-5-[1-(4-methylcyclohexyl)tetrazol-5-yl]aniline?
The InChIKey is CDHCFRCETIEFBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN5/c1-9-2-5-11(6-3-9)20-14(17-18-19-20)10-4-7-12(15)13(16)8-10/h4,7-9,11H,2-3,5-6,16H2,1H3.
What are the key properties of 2-bromo-5-[1-(4-methylcyclohexyl)tetrazol-5-yl]aniline?
2-bromo-5-[1-(4-methylcyclohexyl)tetrazol-5-yl]aniline has a molecular weight of 336.24 g/mol, XLogP of 3.44, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[1-(4-methylcyclohexyl)tetrazol-5-yl]aniline is sourced from PubChem (CID 61376603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).