3-methyl-2-[[2-(1-methylpyrrolidin-3-yl)ethylamino]methyl]butan-1-ol

C13H28N2O — CID 115252234

IUPAC3-methyl-2-[[2-(1-methylpyrrolidin-3-yl)ethylamino]methyl]butan-1-ol
SMILESCC(C)C(CO)CNCCC1CCN(C)C1
InChIInChI=1S/C13H28N2O/c1-11(2)13(10-16)8-14-6-4-12-5-7-15(3)9-12/h11-14,16H,4-10H2,1-3H3
InChIKeyUMRFGJPBAKMGBA-UHFFFAOYSA-N
MW228.38 g/mol
LogP1.18
Rot. Bonds7

About 3-methyl-2-[[2-(1-methylpyrrolidin-3-yl)ethylamino]methyl]butan-1-ol

3-methyl-2-[[2-(1-methylpyrrolidin-3-yl)ethylamino]methyl]butan-1-ol (PubChem CID 115252234) has the molecular formula C13H28N2O and a molecular weight of 228.38 g/mol. Its IUPAC name is 3-methyl-2-[[2-(1-methylpyrrolidin-3-yl)ethylamino]methyl]butan-1-ol.

Molecular Properties

Compound Name3-methyl-2-[[2-(1-methylpyrrolidin-3-yl)ethylamino]methyl]butan-1-ol
PubChem CID115252234
Molecular FormulaC13H28N2O
Molecular Weight228.38 g/mol
Exact Mass228.22
IUPAC Name3-methyl-2-[[2-(1-methylpyrrolidin-3-yl)ethylamino]methyl]butan-1-ol
SMILESCC(C)C(CO)CNCCC1CCN(C)C1
InChIInChI=1S/C13H28N2O/c1-11(2)13(10-16)8-14-6-4-12-5-7-15(3)9-12/h11-14,16H,4-10H2,1-3H3
InChIKeyUMRFGJPBAKMGBA-UHFFFAOYSA-N
XLogP1.18
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.38
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-(1-methylpyrrolidin-3-yl)ethylamino]methyl]butan-1-ol
CID 115251067
2-methyl-N-[2-(1-methylpiperidin-4-yl)ethyl]propan-1-amine
CID 115876275
2-methyl-4-[2-(1-methylpyrrolidin-3-yl)ethylamino]butanoic acid
CID 115220913
N-ethyl-N'-[2-(1-methylpyrrolidin-3-yl)ethyl]ethane-1,2-diamine
CID 115206064
3-methyl-2-[[2-(1-methylpiperidin-3-yl)ethylamino]methyl]butanenitrile
CID 115254668
[2-(1-methylpiperidin-4-yl)ethylamino]methanol
CID 115229407
2,4-dimethyl-N-[2-(1-methylpiperidin-4-yl)ethyl]pentan-1-amine
CID 114200185
2-amino-3-hydroxy-N-[2-(1-methylpyrrolidin-3-yl)ethyl]propanamide
CID 115180122
(2S)-1-[(1-methylpyrrolidin-3-yl)methylamino]propan-2-ol
CID 106931881
1-methyl-3-(3-methylbutyl)pyrrolidine
CID 58945066
3-methyl-2-[(1-methylpyrrolidin-3-yl)methylamino]butan-1-ol
CID 115137561
2-[(1-methylpyrrolidin-3-yl)methylamino]propan-1-ol
CID 130204020

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[2-(1-methylpyrrolidin-3-yl)ethylamino]methyl]butan-1-ol?
The IUPAC name of 3-methyl-2-[[2-(1-methylpyrrolidin-3-yl)ethylamino]methyl]butan-1-ol (CID 115252234) is 3-methyl-2-[[2-(1-methylpyrrolidin-3-yl)ethylamino]methyl]butan-1-ol.
What is the SMILES notation for 3-methyl-2-[[2-(1-methylpyrrolidin-3-yl)ethylamino]methyl]butan-1-ol?
The canonical SMILES for 3-methyl-2-[[2-(1-methylpyrrolidin-3-yl)ethylamino]methyl]butan-1-ol is CC(C)C(CO)CNCCC1CCN(C)C1.
What is the InChIKey of 3-methyl-2-[[2-(1-methylpyrrolidin-3-yl)ethylamino]methyl]butan-1-ol?
The InChIKey is UMRFGJPBAKMGBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2O/c1-11(2)13(10-16)8-14-6-4-12-5-7-15(3)9-12/h11-14,16H,4-10H2,1-3H3.
What are the key properties of 3-methyl-2-[[2-(1-methylpyrrolidin-3-yl)ethylamino]methyl]butan-1-ol?
3-methyl-2-[[2-(1-methylpyrrolidin-3-yl)ethylamino]methyl]butan-1-ol has a molecular weight of 228.38 g/mol, XLogP of 1.18, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[2-(1-methylpyrrolidin-3-yl)ethylamino]methyl]butan-1-ol is sourced from PubChem (CID 115252234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).