2,2-dimethyl-3-[3-(2H-tetrazol-5-yl)anilino]cyclobutan-1-ol

C13H17N5O — CID 112633643

IUPAC2,2-dimethyl-3-[3-(2H-tetrazol-5-yl)anilino]cyclobutan-1-ol
SMILESCC1(C)C(O)CC1Nc1cccc(-c2nn[nH]n2)c1
InChIInChI=1S/C13H17N5O/c1-13(2)10(7-11(13)19)14-9-5-3-4-8(6-9)12-15-17-18-16-12/h3-6,10-11,14,19H,7H2,1-2H3,(H,15,16,17,18)
InChIKeyJWPGXWNFYKJXHW-UHFFFAOYSA-N
MW259.31 g/mol
LogP1.44
Rot. Bonds3

About 2,2-dimethyl-3-[3-(2H-tetrazol-5-yl)anilino]cyclobutan-1-ol

2,2-dimethyl-3-[3-(2H-tetrazol-5-yl)anilino]cyclobutan-1-ol (PubChem CID 112633643) has the molecular formula C13H17N5O and a molecular weight of 259.31 g/mol. Its IUPAC name is 2,2-dimethyl-3-[3-(2H-tetrazol-5-yl)anilino]cyclobutan-1-ol.

Molecular Properties

Compound Name2,2-dimethyl-3-[3-(2H-tetrazol-5-yl)anilino]cyclobutan-1-ol
PubChem CID112633643
Molecular FormulaC13H17N5O
Molecular Weight259.31 g/mol
Exact Mass259.14
IUPAC Name2,2-dimethyl-3-[3-(2H-tetrazol-5-yl)anilino]cyclobutan-1-ol
SMILESCC1(C)C(O)CC1Nc1cccc(-c2nn[nH]n2)c1
InChIInChI=1S/C13H17N5O/c1-13(2)10(7-11(13)19)14-9-5-3-4-8(6-9)12-15-17-18-16-12/h3-6,10-11,14,19H,7H2,1-2H3,(H,15,16,17,18)
InChIKeyJWPGXWNFYKJXHW-UHFFFAOYSA-N
XLogP1.44
TPSA86.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[3-(2H-tetrazol-5-yl)anilino]cyclobutan-1-ol?
The IUPAC name of 2,2-dimethyl-3-[3-(2H-tetrazol-5-yl)anilino]cyclobutan-1-ol (CID 112633643) is 2,2-dimethyl-3-[3-(2H-tetrazol-5-yl)anilino]cyclobutan-1-ol.
What is the SMILES notation for 2,2-dimethyl-3-[3-(2H-tetrazol-5-yl)anilino]cyclobutan-1-ol?
The canonical SMILES for 2,2-dimethyl-3-[3-(2H-tetrazol-5-yl)anilino]cyclobutan-1-ol is CC1(C)C(O)CC1Nc1cccc(-c2nn[nH]n2)c1.
What is the InChIKey of 2,2-dimethyl-3-[3-(2H-tetrazol-5-yl)anilino]cyclobutan-1-ol?
The InChIKey is JWPGXWNFYKJXHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O/c1-13(2)10(7-11(13)19)14-9-5-3-4-8(6-9)12-15-17-18-16-12/h3-6,10-11,14,19H,7H2,1-2H3,(H,15,16,17,18).
What are the key properties of 2,2-dimethyl-3-[3-(2H-tetrazol-5-yl)anilino]cyclobutan-1-ol?
2,2-dimethyl-3-[3-(2H-tetrazol-5-yl)anilino]cyclobutan-1-ol has a molecular weight of 259.31 g/mol, XLogP of 1.44, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[3-(2H-tetrazol-5-yl)anilino]cyclobutan-1-ol is sourced from PubChem (CID 112633643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).