1-aminobutan-2-ol;3-(chloromethyl)oxolane;1-methoxy-3-(methylamino)propan-2-ol;1-(oxolan-3-ylmethoxymethylamino)butan-2-ol

C24H54ClN3O7 — CID 90920063

IUPAC1-aminobutan-2-ol;3-(chloromethyl)oxolane;1-methoxy-3-(methylamino)propan-2-ol;1-(oxolan-3-ylmethoxymethylamino)butan-2-ol
SMILESCCC(O)CN.CCC(O)CNCOCC1CCOC1.CNCC(O)COC.ClCC1CCOC1
InChIInChI=1S/C10H21NO3.C5H9ClO.C5H13NO2.C4H11NO/c1-2-10(12)5-11-8-14-7-9-3-4-13-6-9;6-3-5-1-2-7-4-5;1-6-3-5(7)4-8-2;1-2-4(6)3-5/h9-12H,2-8H2,1H3;5H,1-4H2;5-7H,3-4H2,1-2H3;4,6H,2-3,5H2,1H3
InChIKeyWNZNHMNNDJIWLW-UHFFFAOYSA-N
MW532.16 g/mol
LogP0.55
Rot. Bonds14

About 1-aminobutan-2-ol;3-(chloromethyl)oxolane;1-methoxy-3-(methylamino)propan-2-ol;1-(oxolan-3-ylmethoxymethylamino)butan-2-ol

1-aminobutan-2-ol;3-(chloromethyl)oxolane;1-methoxy-3-(methylamino)propan-2-ol;1-(oxolan-3-ylmethoxymethylamino)butan-2-ol (PubChem CID 90920063) has the molecular formula C24H54ClN3O7 and a molecular weight of 532.16 g/mol. Its IUPAC name is 1-aminobutan-2-ol;3-(chloromethyl)oxolane;1-methoxy-3-(methylamino)propan-2-ol;1-(oxolan-3-ylmethoxymethylamino)butan-2-ol.

Molecular Properties

Compound Name1-aminobutan-2-ol;3-(chloromethyl)oxolane;1-methoxy-3-(methylamino)propan-2-ol;1-(oxolan-3-ylmethoxymethylamino)butan-2-ol
PubChem CID90920063
Molecular FormulaC24H54ClN3O7
Molecular Weight532.16 g/mol
Exact Mass531.37
IUPAC Name1-aminobutan-2-ol;3-(chloromethyl)oxolane;1-methoxy-3-(methylamino)propan-2-ol;1-(oxolan-3-ylmethoxymethylamino)butan-2-ol
SMILESCCC(O)CN.CCC(O)CNCOCC1CCOC1.CNCC(O)COC.ClCC1CCOC1
InChIInChI=1S/C10H21NO3.C5H9ClO.C5H13NO2.C4H11NO/c1-2-10(12)5-11-8-14-7-9-3-4-13-6-9;6-3-5-1-2-7-4-5;1-6-3-5(7)4-8-2;1-2-4(6)3-5/h9-12H,2-8H2,1H3;5H,1-4H2;5-7H,3-4H2,1-2H3;4,6H,2-3,5H2,1H3
InChIKeyWNZNHMNNDJIWLW-UHFFFAOYSA-N
XLogP0.55
TPSA147.69 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.16
LogP ≤ 50.55
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-aminobutan-2-ol;3-(chloromethyl)oxolane;1-methoxy-3-(methylamino)propan-2-ol;1-(oxolan-3-ylmethoxymethylamino)butan-2-ol with MolForge

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Launch Full Analysis

Related Compounds

1-(oxolan-3-ylmethoxy)butan-2-ol
CID 62040870
1-methoxy-3-[2-(oxolan-3-yl)ethylamino]propan-2-ol
CID 102672307
1-methoxy-3-(oxan-4-ylmethylamino)propan-2-ol
CID 63930500
1-(oxan-4-ylmethoxy)-3-(propylamino)propan-2-ol
CID 62382435
1-(oxan-4-ylmethoxy)butan-2-ol
CID 62383429
1-(2-ethylhexoxy)-3-(oxolan-3-ylmethylamino)propan-2-ol
CID 61039364
N-methyl-1-(oxolan-3-yl)-2-(oxolan-3-ylmethoxy)ethanamine
CID 104749257
1-(4-methylpentoxy)-3-(oxan-4-ylmethylamino)propan-2-ol
CID 63712373
methyl 2-ethyl-3-oxo-4-(oxolan-3-yl)butanoate
CID 103987726
1-methoxybutan-2-ol;2-(methoxymethyl)oxirane;N'-methylethane-1,2-diamine
CID 54246704
1-(1-methoxypropan-2-yl)-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111818576
1-(cyclopropylmethoxy)-3-(2-methoxyethylamino)propan-2-ol
CID 60633025

Frequently Asked Questions

What is the IUPAC name of 1-aminobutan-2-ol;3-(chloromethyl)oxolane;1-methoxy-3-(methylamino)propan-2-ol;1-(oxolan-3-ylmethoxymethylamino)butan-2-ol?
The IUPAC name of 1-aminobutan-2-ol;3-(chloromethyl)oxolane;1-methoxy-3-(methylamino)propan-2-ol;1-(oxolan-3-ylmethoxymethylamino)butan-2-ol (CID 90920063) is 1-aminobutan-2-ol;3-(chloromethyl)oxolane;1-methoxy-3-(methylamino)propan-2-ol;1-(oxolan-3-ylmethoxymethylamino)butan-2-ol.
What is the SMILES notation for 1-aminobutan-2-ol;3-(chloromethyl)oxolane;1-methoxy-3-(methylamino)propan-2-ol;1-(oxolan-3-ylmethoxymethylamino)butan-2-ol?
The canonical SMILES for 1-aminobutan-2-ol;3-(chloromethyl)oxolane;1-methoxy-3-(methylamino)propan-2-ol;1-(oxolan-3-ylmethoxymethylamino)butan-2-ol is CCC(O)CN.CCC(O)CNCOCC1CCOC1.CNCC(O)COC.ClCC1CCOC1.
What is the InChIKey of 1-aminobutan-2-ol;3-(chloromethyl)oxolane;1-methoxy-3-(methylamino)propan-2-ol;1-(oxolan-3-ylmethoxymethylamino)butan-2-ol?
The InChIKey is WNZNHMNNDJIWLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO3.C5H9ClO.C5H13NO2.C4H11NO/c1-2-10(12)5-11-8-14-7-9-3-4-13-6-9;6-3-5-1-2-7-4-5;1-6-3-5(7)4-8-2;1-2-4(6)3-5/h9-12H,2-8H2,1H3;5H,1-4H2;5-7H,3-4H2,1-2H3;4,6H,2-3,5H2,1H3.
What are the key properties of 1-aminobutan-2-ol;3-(chloromethyl)oxolane;1-methoxy-3-(methylamino)propan-2-ol;1-(oxolan-3-ylmethoxymethylamino)butan-2-ol?
1-aminobutan-2-ol;3-(chloromethyl)oxolane;1-methoxy-3-(methylamino)propan-2-ol;1-(oxolan-3-ylmethoxymethylamino)butan-2-ol has a molecular weight of 532.16 g/mol, XLogP of 0.55, 14 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-aminobutan-2-ol;3-(chloromethyl)oxolane;1-methoxy-3-(methylamino)propan-2-ol;1-(oxolan-3-ylmethoxymethylamino)butan-2-ol is sourced from PubChem (CID 90920063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).