1-(4-methoxybutylamino)-3-(4-methylpentoxy)propan-2-ol

C14H31NO3 — CID 60971092

IUPAC1-(4-methoxybutylamino)-3-(4-methylpentoxy)propan-2-ol
SMILESCOCCCCNCC(O)COCCCC(C)C
InChIInChI=1S/C14H31NO3/c1-13(2)7-6-10-18-12-14(16)11-15-8-4-5-9-17-3/h13-16H,4-12H2,1-3H3
InChIKeyHXAGIFAOJVIZQI-UHFFFAOYSA-N
MW261.41 g/mol
LogP1.82
Rot. Bonds13

About 1-(4-methoxybutylamino)-3-(4-methylpentoxy)propan-2-ol

1-(4-methoxybutylamino)-3-(4-methylpentoxy)propan-2-ol (PubChem CID 60971092) has the molecular formula C14H31NO3 and a molecular weight of 261.41 g/mol. Its IUPAC name is 1-(4-methoxybutylamino)-3-(4-methylpentoxy)propan-2-ol.

Molecular Properties

Compound Name1-(4-methoxybutylamino)-3-(4-methylpentoxy)propan-2-ol
PubChem CID60971092
Molecular FormulaC14H31NO3
Molecular Weight261.41 g/mol
Exact Mass261.23
IUPAC Name1-(4-methoxybutylamino)-3-(4-methylpentoxy)propan-2-ol
SMILESCOCCCCNCC(O)COCCCC(C)C
InChIInChI=1S/C14H31NO3/c1-13(2)7-6-10-18-12-14(16)11-15-8-4-5-9-17-3/h13-16H,4-12H2,1-3H3
InChIKeyHXAGIFAOJVIZQI-UHFFFAOYSA-N
XLogP1.82
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.41
LogP ≤ 51.82
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-(2-methoxyethoxy)-3-[4-(2-methoxyethoxy)butylamino]propan-2-ol
CID 106990471
1-(4-methylpentoxy)-3-[2-(2-methylpropoxy)ethylamino]propan-2-ol
CID 115585726
1-(4-methylpentoxy)-3-(5,5,5-trifluoropentylamino)propan-2-ol
CID 115518703
1-ethoxy-3-(4-methoxybutylamino)propan-2-ol
CID 63933667
1-(2-methoxyethoxyamino)-3-(4-methylpentoxy)propan-2-ol
CID 82723139
1-(2-aminoethylamino)-3-(7-methyloctoxy)propan-2-ol
CID 175928997
methyl 3-[[2-hydroxy-3-(4-methylpentoxy)propyl]amino]propanoate
CID 54935915
1-methoxy-3-[3-(2-methylpropoxy)propylamino]propan-2-ol
CID 103931685
1-(4-methylpentoxy)-3-(3-methylsulfonylpropylamino)propan-2-ol
CID 54905327
1-ethoxy-3-(5-methylhexylamino)propan-2-ol
CID 115325282
(2R)-1-[2-[[(2R)-2-hydroxy-3-(3-methylbutoxy)propyl]amino]ethylamino]-3-(3-methylbutoxy)propan-2-ol
CID 92759286
1-(4-methylpentoxy)-3-(3-pyrrolidin-1-ylpropylamino)propan-2-ol
CID 60669637

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxybutylamino)-3-(4-methylpentoxy)propan-2-ol?
The IUPAC name of 1-(4-methoxybutylamino)-3-(4-methylpentoxy)propan-2-ol (CID 60971092) is 1-(4-methoxybutylamino)-3-(4-methylpentoxy)propan-2-ol.
What is the SMILES notation for 1-(4-methoxybutylamino)-3-(4-methylpentoxy)propan-2-ol?
The canonical SMILES for 1-(4-methoxybutylamino)-3-(4-methylpentoxy)propan-2-ol is COCCCCNCC(O)COCCCC(C)C.
What is the InChIKey of 1-(4-methoxybutylamino)-3-(4-methylpentoxy)propan-2-ol?
The InChIKey is HXAGIFAOJVIZQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H31NO3/c1-13(2)7-6-10-18-12-14(16)11-15-8-4-5-9-17-3/h13-16H,4-12H2,1-3H3.
What are the key properties of 1-(4-methoxybutylamino)-3-(4-methylpentoxy)propan-2-ol?
1-(4-methoxybutylamino)-3-(4-methylpentoxy)propan-2-ol has a molecular weight of 261.41 g/mol, XLogP of 1.82, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxybutylamino)-3-(4-methylpentoxy)propan-2-ol is sourced from PubChem (CID 60971092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).