2-methyl-3-[3-(2H-tetrazol-5-yl)anilino]butan-2-ol

C12H17N5O — CID 65338140

IUPAC2-methyl-3-[3-(2H-tetrazol-5-yl)anilino]butan-2-ol
SMILESCC(Nc1cccc(-c2nn[nH]n2)c1)C(C)(C)O
InChIInChI=1S/C12H17N5O/c1-8(12(2,3)18)13-10-6-4-5-9(7-10)11-14-16-17-15-11/h4-8,13,18H,1-3H3,(H,14,15,16,17)
InChIKeyBUOQHISGXYTCPJ-UHFFFAOYSA-N
MW247.30 g/mol
LogP1.44
Rot. Bonds4

About 2-methyl-3-[3-(2H-tetrazol-5-yl)anilino]butan-2-ol

2-methyl-3-[3-(2H-tetrazol-5-yl)anilino]butan-2-ol (PubChem CID 65338140) has the molecular formula C12H17N5O and a molecular weight of 247.30 g/mol. Its IUPAC name is 2-methyl-3-[3-(2H-tetrazol-5-yl)anilino]butan-2-ol.

Molecular Properties

Compound Name2-methyl-3-[3-(2H-tetrazol-5-yl)anilino]butan-2-ol
PubChem CID65338140
Molecular FormulaC12H17N5O
Molecular Weight247.30 g/mol
Exact Mass247.14
IUPAC Name2-methyl-3-[3-(2H-tetrazol-5-yl)anilino]butan-2-ol
SMILESCC(Nc1cccc(-c2nn[nH]n2)c1)C(C)(C)O
InChIInChI=1S/C12H17N5O/c1-8(12(2,3)18)13-10-6-4-5-9(7-10)11-14-16-17-15-11/h4-8,13,18H,1-3H3,(H,14,15,16,17)
InChIKeyBUOQHISGXYTCPJ-UHFFFAOYSA-N
XLogP1.44
TPSA86.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
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-methyl-3-[3-(2H-tetrazol-5-yl)anilino]butan-2-ol?
The IUPAC name of 2-methyl-3-[3-(2H-tetrazol-5-yl)anilino]butan-2-ol (CID 65338140) is 2-methyl-3-[3-(2H-tetrazol-5-yl)anilino]butan-2-ol.
What is the SMILES notation for 2-methyl-3-[3-(2H-tetrazol-5-yl)anilino]butan-2-ol?
The canonical SMILES for 2-methyl-3-[3-(2H-tetrazol-5-yl)anilino]butan-2-ol is CC(Nc1cccc(-c2nn[nH]n2)c1)C(C)(C)O.
What is the InChIKey of 2-methyl-3-[3-(2H-tetrazol-5-yl)anilino]butan-2-ol?
The InChIKey is BUOQHISGXYTCPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O/c1-8(12(2,3)18)13-10-6-4-5-9(7-10)11-14-16-17-15-11/h4-8,13,18H,1-3H3,(H,14,15,16,17).
What are the key properties of 2-methyl-3-[3-(2H-tetrazol-5-yl)anilino]butan-2-ol?
2-methyl-3-[3-(2H-tetrazol-5-yl)anilino]butan-2-ol has a molecular weight of 247.30 g/mol, XLogP of 1.44, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[3-(2H-tetrazol-5-yl)anilino]butan-2-ol is sourced from PubChem (CID 65338140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).