3-amino-1-methoxybutane-1,4-diol

C5H13NO3 — CID 143333753

IUPAC3-amino-1-methoxybutane-1,4-diol
SMILESCOC(O)CC(N)CO
InChIInChI=1S/C5H13NO3/c1-9-5(8)2-4(6)3-7/h4-5,7-8H,2-3,6H2,1H3
InChIKeyKZFGQUVOEQHXNT-UHFFFAOYSA-N
MW135.16 g/mol
LogP-1.34
Rot. Bonds4

About 3-amino-1-methoxybutane-1,4-diol

3-amino-1-methoxybutane-1,4-diol (PubChem CID 143333753) has the molecular formula C5H13NO3 and a molecular weight of 135.16 g/mol. Its IUPAC name is 3-amino-1-methoxybutane-1,4-diol.

Molecular Properties

Compound Name3-amino-1-methoxybutane-1,4-diol
PubChem CID143333753
Molecular FormulaC5H13NO3
Molecular Weight135.16 g/mol
Exact Mass135.09
IUPAC Name3-amino-1-methoxybutane-1,4-diol
SMILESCOC(O)CC(N)CO
InChIInChI=1S/C5H13NO3/c1-9-5(8)2-4(6)3-7/h4-5,7-8H,2-3,6H2,1H3
InChIKeyKZFGQUVOEQHXNT-UHFFFAOYSA-N
XLogP-1.34
TPSA75.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.16
LogP ≤ 5-1.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4-methylpentane-1,5-diol
CID 72526972
(2S)-2-amino-5-methoxyhexan-1-ol
CID 58308158
(1S,2S)-2-amino-1-methoxypropane-1,3-diol
CID 174342165
(1S,3R)-3-amino-1-(4-methoxyphenyl)butane-1,4-diol
CID 121237727
(2R)-2-amino-4,4-difluorobutan-1-ol
CID 95378166
2-amino-4-methylhexan-1-ol;hydrochloride
CID 55253854
1-[3-[3-[3-[3-(1,3-dihydroxy-3-methoxypropoxy)-1,3-dihydroxypropoxy]-1,3-dihydroxypropoxy]-1,3-dihydroxypropoxy]-1,3-dihydroxypropoxy]butane-1,3-diol
CID 23556407
(1S,3R)-4-chloro-1,3-dimethoxybutan-1-ol
CID 97050424
1-(3-hydroxy-1-methoxypropoxy)-3-methoxypropane-1,3-diol
CID 175535859
(2R,4R)-2-aminooctadecane-1,4-diol
CID 12701356
2-aminooctadecane-1,4-diol
CID 12701355
2,4,5,6-tetraaminohexan-1-ol
CID 163608286

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-methoxybutane-1,4-diol?
The IUPAC name of 3-amino-1-methoxybutane-1,4-diol (CID 143333753) is 3-amino-1-methoxybutane-1,4-diol.
What is the SMILES notation for 3-amino-1-methoxybutane-1,4-diol?
The canonical SMILES for 3-amino-1-methoxybutane-1,4-diol is COC(O)CC(N)CO.
What is the InChIKey of 3-amino-1-methoxybutane-1,4-diol?
The InChIKey is KZFGQUVOEQHXNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13NO3/c1-9-5(8)2-4(6)3-7/h4-5,7-8H,2-3,6H2,1H3.
What are the key properties of 3-amino-1-methoxybutane-1,4-diol?
3-amino-1-methoxybutane-1,4-diol has a molecular weight of 135.16 g/mol, XLogP of -1.34, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-methoxybutane-1,4-diol is sourced from PubChem (CID 143333753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).