1-butoxy-3-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-2-ol

C13H28N2O2 — CID 107264166

IUPAC1-butoxy-3-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-2-ol
SMILESCCCCOCC(O)CN1CCC(CNC)C1
InChIInChI=1S/C13H28N2O2/c1-3-4-7-17-11-13(16)10-15-6-5-12(9-15)8-14-2/h12-14,16H,3-11H2,1-2H3
InChIKeyBKFHEQHVSJSWIK-UHFFFAOYSA-N
MW244.38 g/mol
LogP0.71
Rot. Bonds9

About 1-butoxy-3-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-2-ol

1-butoxy-3-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-2-ol (PubChem CID 107264166) has the molecular formula C13H28N2O2 and a molecular weight of 244.38 g/mol. Its IUPAC name is 1-butoxy-3-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-2-ol.

Molecular Properties

Compound Name1-butoxy-3-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-2-ol
PubChem CID107264166
Molecular FormulaC13H28N2O2
Molecular Weight244.38 g/mol
Exact Mass244.22
IUPAC Name1-butoxy-3-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-2-ol
SMILESCCCCOCC(O)CN1CCC(CNC)C1
InChIInChI=1S/C13H28N2O2/c1-3-4-7-17-11-13(16)10-15-6-5-12(9-15)8-14-2/h12-14,16H,3-11H2,1-2H3
InChIKeyBKFHEQHVSJSWIK-UHFFFAOYSA-N
XLogP0.71
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.38
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-methoxy-3-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-2-ol
CID 63929272
1-butoxy-3-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]propan-2-ol
CID 107264161
1-butoxy-3-[3-[(tert-butylamino)methyl]piperidin-1-yl]propan-2-ol
CID 107264399
1-butoxy-3-[3-[(2-methylpropylamino)methyl]piperidin-1-yl]propan-2-ol
CID 107264400
1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-butoxypropan-2-ol
CID 107263746
1-(3-butoxy-2-hydroxypropyl)-N-methylpiperidine-3-carboxamide
CID 107263994
1-butoxy-3-[4-(1-hydroxyethyl)piperidin-1-yl]propan-2-ol
CID 107264000
1-[(1-ethylpyrrolidin-3-yl)methylamino]-3-hexoxypropan-2-ol
CID 60909796
1-(3-ethylpyrrolidin-1-yl)-3-(2-methoxyethoxy)propan-2-ol
CID 106992226
2-[1-(3-butoxy-2-hydroxypropyl)piperidin-3-yl]acetic acid
CID 107263568
1-butoxy-3-[(3S)-3-methylpiperazin-1-yl]propan-2-ol
CID 107264245
1-ethoxy-3-(3-ethylpyrrolidin-1-yl)propan-2-ol
CID 115688741

Frequently Asked Questions

What is the IUPAC name of 1-butoxy-3-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-2-ol?
The IUPAC name of 1-butoxy-3-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-2-ol (CID 107264166) is 1-butoxy-3-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-2-ol.
What is the SMILES notation for 1-butoxy-3-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-2-ol?
The canonical SMILES for 1-butoxy-3-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-2-ol is CCCCOCC(O)CN1CCC(CNC)C1.
What is the InChIKey of 1-butoxy-3-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-2-ol?
The InChIKey is BKFHEQHVSJSWIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2O2/c1-3-4-7-17-11-13(16)10-15-6-5-12(9-15)8-14-2/h12-14,16H,3-11H2,1-2H3.
What are the key properties of 1-butoxy-3-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-2-ol?
1-butoxy-3-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-2-ol has a molecular weight of 244.38 g/mol, XLogP of 0.71, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-3-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-2-ol is sourced from PubChem (CID 107264166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).