1-methanidyl-3-propan-2-ylpyrrolidin-1-ium-3-ol

C8H17NO — CID 59704490

IUPAC1-methanidyl-3-propan-2-ylpyrrolidin-1-ium-3-ol
SMILES[CH2-][NH+]1CCC(O)(C(C)C)C1
InChIInChI=1S/C8H17NO/c1-7(2)8(10)4-5-9(3)6-8/h7,9-10H,3-6H2,1-2H3
InChIKeyQRYJBLWHTNTBCK-UHFFFAOYSA-N
MW143.23 g/mol
LogP-0.55
Rot. Bonds1

About 1-methanidyl-3-propan-2-ylpyrrolidin-1-ium-3-ol

1-methanidyl-3-propan-2-ylpyrrolidin-1-ium-3-ol (PubChem CID 59704490) has the molecular formula C8H17NO and a molecular weight of 143.23 g/mol. Its IUPAC name is 1-methanidyl-3-propan-2-ylpyrrolidin-1-ium-3-ol.

Molecular Properties

Compound Name1-methanidyl-3-propan-2-ylpyrrolidin-1-ium-3-ol
PubChem CID59704490
Molecular FormulaC8H17NO
Molecular Weight143.23 g/mol
Exact Mass143.13
IUPAC Name1-methanidyl-3-propan-2-ylpyrrolidin-1-ium-3-ol
SMILES[CH2-][NH+]1CCC(O)(C(C)C)C1
InChIInChI=1S/C8H17NO/c1-7(2)8(10)4-5-9(3)6-8/h7,9-10H,3-6H2,1-2H3
InChIKeyQRYJBLWHTNTBCK-UHFFFAOYSA-N
XLogP-0.55
TPSA24.67 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.23
LogP ≤ 5-0.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

2-(Pyrrolidin-3-yl)propan-2-ol
CID 13900166
2-[(3R)-Pyrrolidin-3-yl]propan-2-ol
CID 55302122
3-(Propan-2-yl)pyrrolidin-3-ol hydrochloride
CID 57497866
3-Ethylpyrrolidin-3-ol
CID 57601815
3-Tert-butylpyrrolidin-3-ol hydrochloride
CID 66662240
2-(Pyrrolidin-3-yl)propan-2-ol hydrochloride
CID 66728489
2-[(3S)-pyrrolidin-3-yl]propan-2-ol hydrochloride
CID 71432760
2-((3R)-pyrrolidin-3-yl)propan-2-ol hydrochloride
CID 117979150
N-ethyldiisopropylethanolamine
CID 129821955
3-Tert-butylpyrrolidin-3-ol
CID 55296408
3-(Propan-2-yl)pyrrolidin-3-ol
CID 57497867
3-Ethyl-2-methyl-1-(methylamino)-3-pentanol
CID 129785991

Frequently Asked Questions

What is the IUPAC name of 1-methanidyl-3-propan-2-ylpyrrolidin-1-ium-3-ol?
The IUPAC name of 1-methanidyl-3-propan-2-ylpyrrolidin-1-ium-3-ol (CID 59704490) is 1-methanidyl-3-propan-2-ylpyrrolidin-1-ium-3-ol.
What is the SMILES notation for 1-methanidyl-3-propan-2-ylpyrrolidin-1-ium-3-ol?
The canonical SMILES for 1-methanidyl-3-propan-2-ylpyrrolidin-1-ium-3-ol is [CH2-][NH+]1CCC(O)(C(C)C)C1.
What is the InChIKey of 1-methanidyl-3-propan-2-ylpyrrolidin-1-ium-3-ol?
The InChIKey is QRYJBLWHTNTBCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO/c1-7(2)8(10)4-5-9(3)6-8/h7,9-10H,3-6H2,1-2H3.
What are the key properties of 1-methanidyl-3-propan-2-ylpyrrolidin-1-ium-3-ol?
1-methanidyl-3-propan-2-ylpyrrolidin-1-ium-3-ol has a molecular weight of 143.23 g/mol, XLogP of -0.55, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methanidyl-3-propan-2-ylpyrrolidin-1-ium-3-ol is sourced from PubChem (CID 59704490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).