1-[3-[benzyl(methyl)amino]-2,2-dimethylpropyl]-3-(2H-triazol-4-yl)pyrrolidin-3-ol

C19H29N5O — CID 154756786

IUPAC1-[3-[benzyl(methyl)amino]-2,2-dimethylpropyl]-3-(2H-triazol-4-yl)pyrrolidin-3-ol
SMILESCN(Cc1ccccc1)CC(C)(C)CN1CCC(O)(c2cn[nH]n2)C1
InChIInChI=1S/C19H29N5O/c1-18(2,13-23(3)12-16-7-5-4-6-8-16)14-24-10-9-19(25,15-24)17-11-20-22-21-17/h4-8,11,25H,9-10,12-15H2,1-3H3,(H,20,21,22)
InChIKeyLVQRAZXTGJSJDN-UHFFFAOYSA-N
MW343.47 g/mol
LogP1.86
Rot. Bonds7

About 1-[3-[benzyl(methyl)amino]-2,2-dimethylpropyl]-3-(2H-triazol-4-yl)pyrrolidin-3-ol

1-[3-[benzyl(methyl)amino]-2,2-dimethylpropyl]-3-(2H-triazol-4-yl)pyrrolidin-3-ol (PubChem CID 154756786) has the molecular formula C19H29N5O and a molecular weight of 343.47 g/mol. Its IUPAC name is 1-[3-[benzyl(methyl)amino]-2,2-dimethylpropyl]-3-(2H-triazol-4-yl)pyrrolidin-3-ol.

Molecular Properties

Compound Name1-[3-[benzyl(methyl)amino]-2,2-dimethylpropyl]-3-(2H-triazol-4-yl)pyrrolidin-3-ol
PubChem CID154756786
Molecular FormulaC19H29N5O
Molecular Weight343.47 g/mol
Exact Mass343.24
IUPAC Name1-[3-[benzyl(methyl)amino]-2,2-dimethylpropyl]-3-(2H-triazol-4-yl)pyrrolidin-3-ol
SMILESCN(Cc1ccccc1)CC(C)(C)CN1CCC(O)(c2cn[nH]n2)C1
InChIInChI=1S/C19H29N5O/c1-18(2,13-23(3)12-16-7-5-4-6-8-16)14-24-10-9-19(25,15-24)17-11-20-22-21-17/h4-8,11,25H,9-10,12-15H2,1-3H3,(H,20,21,22)
InChIKeyLVQRAZXTGJSJDN-UHFFFAOYSA-N
XLogP1.86
TPSA68.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[benzyl(methyl)amino]-2,2-dimethylpropyl]-3-(2H-triazol-4-yl)pyrrolidin-3-ol?
The IUPAC name of 1-[3-[benzyl(methyl)amino]-2,2-dimethylpropyl]-3-(2H-triazol-4-yl)pyrrolidin-3-ol (CID 154756786) is 1-[3-[benzyl(methyl)amino]-2,2-dimethylpropyl]-3-(2H-triazol-4-yl)pyrrolidin-3-ol.
What is the SMILES notation for 1-[3-[benzyl(methyl)amino]-2,2-dimethylpropyl]-3-(2H-triazol-4-yl)pyrrolidin-3-ol?
The canonical SMILES for 1-[3-[benzyl(methyl)amino]-2,2-dimethylpropyl]-3-(2H-triazol-4-yl)pyrrolidin-3-ol is CN(Cc1ccccc1)CC(C)(C)CN1CCC(O)(c2cn[nH]n2)C1.
What is the InChIKey of 1-[3-[benzyl(methyl)amino]-2,2-dimethylpropyl]-3-(2H-triazol-4-yl)pyrrolidin-3-ol?
The InChIKey is LVQRAZXTGJSJDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5O/c1-18(2,13-23(3)12-16-7-5-4-6-8-16)14-24-10-9-19(25,15-24)17-11-20-22-21-17/h4-8,11,25H,9-10,12-15H2,1-3H3,(H,20,21,22).
What are the key properties of 1-[3-[benzyl(methyl)amino]-2,2-dimethylpropyl]-3-(2H-triazol-4-yl)pyrrolidin-3-ol?
1-[3-[benzyl(methyl)amino]-2,2-dimethylpropyl]-3-(2H-triazol-4-yl)pyrrolidin-3-ol has a molecular weight of 343.47 g/mol, XLogP of 1.86, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[benzyl(methyl)amino]-2,2-dimethylpropyl]-3-(2H-triazol-4-yl)pyrrolidin-3-ol is sourced from PubChem (CID 154756786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).