3-methyl-2-propan-2-yl-2-(pyrrolidin-1-ylmethyl)butan-1-ol

C13H27NO — CID 139652462

IUPAC3-methyl-2-propan-2-yl-2-(pyrrolidin-1-ylmethyl)butan-1-ol
SMILESCC(C)C(CO)(CN1CCCC1)C(C)C
InChIInChI=1S/C13H27NO/c1-11(2)13(10-15,12(3)4)9-14-7-5-6-8-14/h11-12,15H,5-10H2,1-4H3
InChIKeyVFIRSYMHSUQQOC-UHFFFAOYSA-N
MW213.36 g/mol
LogP2.37
Rot. Bonds5

About 3-methyl-2-propan-2-yl-2-(pyrrolidin-1-ylmethyl)butan-1-ol

3-methyl-2-propan-2-yl-2-(pyrrolidin-1-ylmethyl)butan-1-ol (PubChem CID 139652462) has the molecular formula C13H27NO and a molecular weight of 213.36 g/mol. Its IUPAC name is 3-methyl-2-propan-2-yl-2-(pyrrolidin-1-ylmethyl)butan-1-ol.

Molecular Properties

Compound Name3-methyl-2-propan-2-yl-2-(pyrrolidin-1-ylmethyl)butan-1-ol
PubChem CID139652462
Molecular FormulaC13H27NO
Molecular Weight213.36 g/mol
Exact Mass213.21
IUPAC Name3-methyl-2-propan-2-yl-2-(pyrrolidin-1-ylmethyl)butan-1-ol
SMILESCC(C)C(CO)(CN1CCCC1)C(C)C
InChIInChI=1S/C13H27NO/c1-11(2)13(10-15,12(3)4)9-14-7-5-6-8-14/h11-12,15H,5-10H2,1-4H3
InChIKeyVFIRSYMHSUQQOC-UHFFFAOYSA-N
XLogP2.37
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.36
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-propan-2-yl-2-(pyrrolidin-1-ylmethyl)butan-1-ol?
The IUPAC name of 3-methyl-2-propan-2-yl-2-(pyrrolidin-1-ylmethyl)butan-1-ol (CID 139652462) is 3-methyl-2-propan-2-yl-2-(pyrrolidin-1-ylmethyl)butan-1-ol.
What is the SMILES notation for 3-methyl-2-propan-2-yl-2-(pyrrolidin-1-ylmethyl)butan-1-ol?
The canonical SMILES for 3-methyl-2-propan-2-yl-2-(pyrrolidin-1-ylmethyl)butan-1-ol is CC(C)C(CO)(CN1CCCC1)C(C)C.
What is the InChIKey of 3-methyl-2-propan-2-yl-2-(pyrrolidin-1-ylmethyl)butan-1-ol?
The InChIKey is VFIRSYMHSUQQOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO/c1-11(2)13(10-15,12(3)4)9-14-7-5-6-8-14/h11-12,15H,5-10H2,1-4H3.
What are the key properties of 3-methyl-2-propan-2-yl-2-(pyrrolidin-1-ylmethyl)butan-1-ol?
3-methyl-2-propan-2-yl-2-(pyrrolidin-1-ylmethyl)butan-1-ol has a molecular weight of 213.36 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-propan-2-yl-2-(pyrrolidin-1-ylmethyl)butan-1-ol is sourced from PubChem (CID 139652462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).