1-aminobutan-2-ol;2-aminobutan-1-ol;4-aminobutan-1-ol;2-amino-2-methylpropane-1,3-diol;2-amino-2-methylpropan-1-ol;2-aminopropane-1,3-diol

C23H64N6O8 — CID 158912217

IUPAC1-aminobutan-2-ol;2-aminobutan-1-ol;4-aminobutan-1-ol;2-amino-2-methylpropane-1,3-diol;2-amino-2-methylpropan-1-ol;2-aminopropane-1,3-diol
SMILESCC(C)(N)CO.CC(N)(CO)CO.CCC(N)CO.CCC(O)CN.NC(CO)CO.NCCCCO
InChIInChI=1S/C4H11NO2.4C4H11NO.C3H9NO2/c1-4(5,2-6)3-7;1-4(2,5)3-6;1-2-4(5)3-6;1-2-4(6)3-5;5-3-1-2-4-6;4-3(1-5)2-6/h6-7H,2-3,5H2,1H3;6H,3,5H2,1-2H3;2*4,6H,2-3,5H2,1H3;6H,1-5H2;3,5-6H,1-2,4H2
InChIKeyJGUGKHAIBLNUIV-UHFFFAOYSA-N
MW552.80 g/mol
LogP-4.15
Rot. Bonds12

About 1-aminobutan-2-ol;2-aminobutan-1-ol;4-aminobutan-1-ol;2-amino-2-methylpropane-1,3-diol;2-amino-2-methylpropan-1-ol;2-aminopropane-1,3-diol

1-aminobutan-2-ol;2-aminobutan-1-ol;4-aminobutan-1-ol;2-amino-2-methylpropane-1,3-diol;2-amino-2-methylpropan-1-ol;2-aminopropane-1,3-diol (PubChem CID 158912217) has the molecular formula C23H64N6O8 and a molecular weight of 552.80 g/mol. Its IUPAC name is 1-aminobutan-2-ol;2-aminobutan-1-ol;4-aminobutan-1-ol;2-amino-2-methylpropane-1,3-diol;2-amino-2-methylpropan-1-ol;2-aminopropane-1,3-diol.

Molecular Properties

Compound Name1-aminobutan-2-ol;2-aminobutan-1-ol;4-aminobutan-1-ol;2-amino-2-methylpropane-1,3-diol;2-amino-2-methylpropan-1-ol;2-aminopropane-1,3-diol
PubChem CID158912217
Molecular FormulaC23H64N6O8
Molecular Weight552.80 g/mol
Exact Mass552.48
IUPAC Name1-aminobutan-2-ol;2-aminobutan-1-ol;4-aminobutan-1-ol;2-amino-2-methylpropane-1,3-diol;2-amino-2-methylpropan-1-ol;2-aminopropane-1,3-diol
SMILESCC(C)(N)CO.CC(N)(CO)CO.CCC(N)CO.CCC(O)CN.NC(CO)CO.NCCCCO
InChIInChI=1S/C4H11NO2.4C4H11NO.C3H9NO2/c1-4(5,2-6)3-7;1-4(2,5)3-6;1-2-4(5)3-6;1-2-4(6)3-5;5-3-1-2-4-6;4-3(1-5)2-6/h6-7H,2-3,5H2,1H3;6H,3,5H2,1-2H3;2*4,6H,2-3,5H2,1H3;6H,1-5H2;3,5-6H,1-2,4H2
InChIKeyJGUGKHAIBLNUIV-UHFFFAOYSA-N
XLogP-4.15
TPSA317.96 Ų
H-Bond Donors14
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500552.80
LogP ≤ 5-4.15
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 1-aminobutan-2-ol;2-aminobutan-1-ol;4-aminobutan-1-ol;2-amino-2-methylpropane-1,3-diol;2-amino-2-methylpropan-1-ol;2-aminopropane-1,3-diol with MolForge

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Related Compounds

1-aminobutan-2-ol;propane-1,3-diamine
CID 159214940
2-amino-2-methylpropane-1,3-diol;1-aminopropan-2-ol
CID 87217898
1-aminobutan-2-ol;3-aminobutan-2-ol
CID 159145044
2-aminoheptane-1,5-diol
CID 130023350
1-aminobutan-2-ol;octadecan-1-amine;urea
CID 158639204
2-amino-2-methylpropane-1,3-diol;propan-2-ol
CID 18519501
2-aminobutan-1-ol;2-(2-aminoethoxy)ethanol;6-aminohexan-1-ol;N',N'-dimethylethane-1,2-diamine;N',N'-dimethylpropane-1,3-diamine
CID 157214736
2,7-diaminononan-1-ol
CID 141295191
5-(2-hydroxybutyl)-5-(3-hydroxypropyl)nonane-3,7-diol
CID 158991025
butan-1-amine;propane-1,2,3-triol;hydrobromide
CID 174855809
(2S)-2,6-diaminohexan-1-ol;propane-1,2-diol
CID 172771084
2-amino-2-methylpropane-1,3-diol;azane
CID 172847501

Frequently Asked Questions

What is the IUPAC name of 1-aminobutan-2-ol;2-aminobutan-1-ol;4-aminobutan-1-ol;2-amino-2-methylpropane-1,3-diol;2-amino-2-methylpropan-1-ol;2-aminopropane-1,3-diol?
The IUPAC name of 1-aminobutan-2-ol;2-aminobutan-1-ol;4-aminobutan-1-ol;2-amino-2-methylpropane-1,3-diol;2-amino-2-methylpropan-1-ol;2-aminopropane-1,3-diol (CID 158912217) is 1-aminobutan-2-ol;2-aminobutan-1-ol;4-aminobutan-1-ol;2-amino-2-methylpropane-1,3-diol;2-amino-2-methylpropan-1-ol;2-aminopropane-1,3-diol.
What is the SMILES notation for 1-aminobutan-2-ol;2-aminobutan-1-ol;4-aminobutan-1-ol;2-amino-2-methylpropane-1,3-diol;2-amino-2-methylpropan-1-ol;2-aminopropane-1,3-diol?
The canonical SMILES for 1-aminobutan-2-ol;2-aminobutan-1-ol;4-aminobutan-1-ol;2-amino-2-methylpropane-1,3-diol;2-amino-2-methylpropan-1-ol;2-aminopropane-1,3-diol is CC(C)(N)CO.CC(N)(CO)CO.CCC(N)CO.CCC(O)CN.NC(CO)CO.NCCCCO.
What is the InChIKey of 1-aminobutan-2-ol;2-aminobutan-1-ol;4-aminobutan-1-ol;2-amino-2-methylpropane-1,3-diol;2-amino-2-methylpropan-1-ol;2-aminopropane-1,3-diol?
The InChIKey is JGUGKHAIBLNUIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H11NO2.4C4H11NO.C3H9NO2/c1-4(5,2-6)3-7;1-4(2,5)3-6;1-2-4(5)3-6;1-2-4(6)3-5;5-3-1-2-4-6;4-3(1-5)2-6/h6-7H,2-3,5H2,1H3;6H,3,5H2,1-2H3;2*4,6H,2-3,5H2,1H3;6H,1-5H2;3,5-6H,1-2,4H2.
What are the key properties of 1-aminobutan-2-ol;2-aminobutan-1-ol;4-aminobutan-1-ol;2-amino-2-methylpropane-1,3-diol;2-amino-2-methylpropan-1-ol;2-aminopropane-1,3-diol?
1-aminobutan-2-ol;2-aminobutan-1-ol;4-aminobutan-1-ol;2-amino-2-methylpropane-1,3-diol;2-amino-2-methylpropan-1-ol;2-aminopropane-1,3-diol has a molecular weight of 552.80 g/mol, XLogP of -4.15, 12 rotatable bonds, 14 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-aminobutan-2-ol;2-aminobutan-1-ol;4-aminobutan-1-ol;2-amino-2-methylpropane-1,3-diol;2-amino-2-methylpropan-1-ol;2-aminopropane-1,3-diol is sourced from PubChem (CID 158912217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).