1-[3-(methylamino)pyrrolidin-1-yl]butan-2-ol

C9H20N2O — CID 115300562

IUPAC1-[3-(methylamino)pyrrolidin-1-yl]butan-2-ol
SMILESCCC(O)CN1CCC(NC)C1
InChIInChI=1S/C9H20N2O/c1-3-9(12)7-11-5-4-8(6-11)10-2/h8-10,12H,3-7H2,1-2H3
InChIKeyXBYBBTHFZJCXFX-UHFFFAOYSA-N
MW172.27 g/mol
LogP0.05
Rot. Bonds4

About 1-[3-(methylamino)pyrrolidin-1-yl]butan-2-ol

1-[3-(methylamino)pyrrolidin-1-yl]butan-2-ol (PubChem CID 115300562) has the molecular formula C9H20N2O and a molecular weight of 172.27 g/mol. Its IUPAC name is 1-[3-(methylamino)pyrrolidin-1-yl]butan-2-ol.

Molecular Properties

Compound Name1-[3-(methylamino)pyrrolidin-1-yl]butan-2-ol
PubChem CID115300562
Molecular FormulaC9H20N2O
Molecular Weight172.27 g/mol
Exact Mass172.16
IUPAC Name1-[3-(methylamino)pyrrolidin-1-yl]butan-2-ol
SMILESCCC(O)CN1CCC(NC)C1
InChIInChI=1S/C9H20N2O/c1-3-9(12)7-11-5-4-8(6-11)10-2/h8-10,12H,3-7H2,1-2H3
InChIKeyXBYBBTHFZJCXFX-UHFFFAOYSA-N
XLogP0.05
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.27
LogP ≤ 50.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(methylamino)pyrrolidin-1-yl]butan-2-ol?
The IUPAC name of 1-[3-(methylamino)pyrrolidin-1-yl]butan-2-ol (CID 115300562) is 1-[3-(methylamino)pyrrolidin-1-yl]butan-2-ol.
What is the SMILES notation for 1-[3-(methylamino)pyrrolidin-1-yl]butan-2-ol?
The canonical SMILES for 1-[3-(methylamino)pyrrolidin-1-yl]butan-2-ol is CCC(O)CN1CCC(NC)C1.
What is the InChIKey of 1-[3-(methylamino)pyrrolidin-1-yl]butan-2-ol?
The InChIKey is XBYBBTHFZJCXFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2O/c1-3-9(12)7-11-5-4-8(6-11)10-2/h8-10,12H,3-7H2,1-2H3.
What are the key properties of 1-[3-(methylamino)pyrrolidin-1-yl]butan-2-ol?
1-[3-(methylamino)pyrrolidin-1-yl]butan-2-ol has a molecular weight of 172.27 g/mol, XLogP of 0.05, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(methylamino)pyrrolidin-1-yl]butan-2-ol is sourced from PubChem (CID 115300562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).