4-(pyrrolidin-3-ylmethoxy)-2H-benzotriazole

C11H14N4O — CID 84683758

IUPAC4-(pyrrolidin-3-ylmethoxy)-2H-benzotriazole
SMILESc1cc(OCC2CCNC2)c2n[nH]nc2c1
InChIInChI=1S/C11H14N4O/c1-2-9-11(14-15-13-9)10(3-1)16-7-8-4-5-12-6-8/h1-3,8,12H,4-7H2,(H,13,14,15)
InChIKeyBETMKARNEMSILB-UHFFFAOYSA-N
MW218.26 g/mol
LogP0.95
Rot. Bonds3

About 4-(pyrrolidin-3-ylmethoxy)-2H-benzotriazole

4-(pyrrolidin-3-ylmethoxy)-2H-benzotriazole (PubChem CID 84683758) has the molecular formula C11H14N4O and a molecular weight of 218.26 g/mol. Its IUPAC name is 4-(pyrrolidin-3-ylmethoxy)-2H-benzotriazole.

Molecular Properties

Compound Name4-(pyrrolidin-3-ylmethoxy)-2H-benzotriazole
PubChem CID84683758
Molecular FormulaC11H14N4O
Molecular Weight218.26 g/mol
Exact Mass218.12
IUPAC Name4-(pyrrolidin-3-ylmethoxy)-2H-benzotriazole
SMILESc1cc(OCC2CCNC2)c2n[nH]nc2c1
InChIInChI=1S/C11H14N4O/c1-2-9-11(14-15-13-9)10(3-1)16-7-8-4-5-12-6-8/h1-3,8,12H,4-7H2,(H,13,14,15)
InChIKeyBETMKARNEMSILB-UHFFFAOYSA-N
XLogP0.95
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-3-[(2-fluorophenoxy)methyl]pyrrolidine
CID 86316087
(3S)-3-[(2-iodophenoxy)methyl]pyrrolidine
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3-[(2-methoxyphenoxy)methyl]pyrrolidine;hydrochloride
CID 56830113
3-[(2-propoxyphenoxy)methyl]pyrrolidine
CID 55064564
(3S)-3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidine
CID 86321036
8-(piperidin-3-ylmethoxy)quinoline;dihydrochloride
CID 66523926
2-(pyrrolidin-3-ylmethoxy)-1,3-benzothiazole
CID 62372647
3-[[2-(2-fluoropropan-2-yl)phenoxy]methyl]pyrrolidine
CID 115042137
4-(piperidin-4-ylmethoxy)-1H-benzimidazole
CID 84694709
8-(piperidin-4-ylmethoxy)quinoline;dihydrochloride
CID 46735640
(3R)-3-(phenoxymethyl)pyrrolidine
CID 26192487
2-methoxy-3-(pyrrolidin-3-ylmethoxy)quinoxaline
CID 71643111

Frequently Asked Questions

What is the IUPAC name of 4-(pyrrolidin-3-ylmethoxy)-2H-benzotriazole?
The IUPAC name of 4-(pyrrolidin-3-ylmethoxy)-2H-benzotriazole (CID 84683758) is 4-(pyrrolidin-3-ylmethoxy)-2H-benzotriazole.
What is the SMILES notation for 4-(pyrrolidin-3-ylmethoxy)-2H-benzotriazole?
The canonical SMILES for 4-(pyrrolidin-3-ylmethoxy)-2H-benzotriazole is c1cc(OCC2CCNC2)c2n[nH]nc2c1.
What is the InChIKey of 4-(pyrrolidin-3-ylmethoxy)-2H-benzotriazole?
The InChIKey is BETMKARNEMSILB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O/c1-2-9-11(14-15-13-9)10(3-1)16-7-8-4-5-12-6-8/h1-3,8,12H,4-7H2,(H,13,14,15).
What are the key properties of 4-(pyrrolidin-3-ylmethoxy)-2H-benzotriazole?
4-(pyrrolidin-3-ylmethoxy)-2H-benzotriazole has a molecular weight of 218.26 g/mol, XLogP of 0.95, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(pyrrolidin-3-ylmethoxy)-2H-benzotriazole is sourced from PubChem (CID 84683758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).