1-(4-methylpentoxy)-3-(3-pyrrolidin-1-ylpropylamino)propan-2-ol

C16H34N2O2 — CID 60669637

IUPAC1-(4-methylpentoxy)-3-(3-pyrrolidin-1-ylpropylamino)propan-2-ol
SMILESCC(C)CCCOCC(O)CNCCCN1CCCC1
InChIInChI=1S/C16H34N2O2/c1-15(2)7-5-12-20-14-16(19)13-17-8-6-11-18-9-3-4-10-18/h15-17,19H,3-14H2,1-2H3
InChIKeyFAVLYDKELGTLTE-UHFFFAOYSA-N
MW286.46 g/mol
LogP1.88
Rot. Bonds12

About 1-(4-methylpentoxy)-3-(3-pyrrolidin-1-ylpropylamino)propan-2-ol

1-(4-methylpentoxy)-3-(3-pyrrolidin-1-ylpropylamino)propan-2-ol (PubChem CID 60669637) has the molecular formula C16H34N2O2 and a molecular weight of 286.46 g/mol. Its IUPAC name is 1-(4-methylpentoxy)-3-(3-pyrrolidin-1-ylpropylamino)propan-2-ol.

Molecular Properties

Compound Name1-(4-methylpentoxy)-3-(3-pyrrolidin-1-ylpropylamino)propan-2-ol
PubChem CID60669637
Molecular FormulaC16H34N2O2
Molecular Weight286.46 g/mol
Exact Mass286.26
IUPAC Name1-(4-methylpentoxy)-3-(3-pyrrolidin-1-ylpropylamino)propan-2-ol
SMILESCC(C)CCCOCC(O)CNCCCN1CCCC1
InChIInChI=1S/C16H34N2O2/c1-15(2)7-5-12-20-14-16(19)13-17-8-6-11-18-9-3-4-10-18/h15-17,19H,3-14H2,1-2H3
InChIKeyFAVLYDKELGTLTE-UHFFFAOYSA-N
XLogP1.88
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.46
LogP ≤ 51.88
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-(4-methylpentoxy)-3-[2-(2-methylpropoxy)ethylamino]propan-2-ol
CID 115585726
1-(4-methoxybutylamino)-3-(4-methylpentoxy)propan-2-ol
CID 60971092
1-(4-methylpentoxy)-3-(3-methylsulfonylpropylamino)propan-2-ol
CID 54905327
1-(2-cyclobutylethylamino)-3-(4-methylpentoxy)propan-2-ol
CID 113478776
1-(4-methylpentoxy)-3-(5,5,5-trifluoropentylamino)propan-2-ol
CID 115518703
1-(dimethylamino)-3-(3-pyrrolidin-1-ylpropylamino)propan-2-ol
CID 62991874
2-methyl-N-[3-[2-(2-pyrrolidin-1-ylethoxy)ethoxy]propyl]propan-1-amine
CID 57222400
1-(3-methylcyclohexyl)oxy-3-(3-pyrrolidin-1-ylpropylamino)propan-2-ol
CID 60669620
(2S)-3-(3-pyrrolidin-1-ylpropylamino)propane-1,2-diol
CID 62991883
1-[(1-ethylpyrrolidin-3-yl)methylamino]-3-(4-methylpentoxy)propan-2-ol
CID 60909797
1-(2-aminoethylamino)-3-(7-methyloctoxy)propan-2-ol
CID 175928997
(2R)-1-[2-[[(2R)-2-hydroxy-3-(3-methylbutoxy)propyl]amino]ethylamino]-3-(3-methylbutoxy)propan-2-ol
CID 92759286

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylpentoxy)-3-(3-pyrrolidin-1-ylpropylamino)propan-2-ol?
The IUPAC name of 1-(4-methylpentoxy)-3-(3-pyrrolidin-1-ylpropylamino)propan-2-ol (CID 60669637) is 1-(4-methylpentoxy)-3-(3-pyrrolidin-1-ylpropylamino)propan-2-ol.
What is the SMILES notation for 1-(4-methylpentoxy)-3-(3-pyrrolidin-1-ylpropylamino)propan-2-ol?
The canonical SMILES for 1-(4-methylpentoxy)-3-(3-pyrrolidin-1-ylpropylamino)propan-2-ol is CC(C)CCCOCC(O)CNCCCN1CCCC1.
What is the InChIKey of 1-(4-methylpentoxy)-3-(3-pyrrolidin-1-ylpropylamino)propan-2-ol?
The InChIKey is FAVLYDKELGTLTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34N2O2/c1-15(2)7-5-12-20-14-16(19)13-17-8-6-11-18-9-3-4-10-18/h15-17,19H,3-14H2,1-2H3.
What are the key properties of 1-(4-methylpentoxy)-3-(3-pyrrolidin-1-ylpropylamino)propan-2-ol?
1-(4-methylpentoxy)-3-(3-pyrrolidin-1-ylpropylamino)propan-2-ol has a molecular weight of 286.46 g/mol, XLogP of 1.88, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylpentoxy)-3-(3-pyrrolidin-1-ylpropylamino)propan-2-ol is sourced from PubChem (CID 60669637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).