1-(methylamino)butan-2-ol;hydrate

C5H15NO2 — CID 173049330

IUPAC1-(methylamino)butan-2-ol;hydrate
SMILESCCC(O)CNC.O
InChIInChI=1S/C5H13NO.H2O/c1-3-5(7)4-6-2;/h5-7H,3-4H2,1-2H3;1H2
InChIKeyYLBNGZSLXCUWSE-UHFFFAOYSA-N
MW121.18 g/mol
LogP-0.85
Rot. Bonds3

About 1-(methylamino)butan-2-ol;hydrate

1-(methylamino)butan-2-ol;hydrate (PubChem CID 173049330) has the molecular formula C5H15NO2 and a molecular weight of 121.18 g/mol. Its IUPAC name is 1-(methylamino)butan-2-ol;hydrate.

Molecular Properties

Compound Name1-(methylamino)butan-2-ol;hydrate
PubChem CID173049330
Molecular FormulaC5H15NO2
Molecular Weight121.18 g/mol
Exact Mass121.11
IUPAC Name1-(methylamino)butan-2-ol;hydrate
SMILESCCC(O)CNC.O
InChIInChI=1S/C5H13NO.H2O/c1-3-5(7)4-6-2;/h5-7H,3-4H2,1-2H3;1H2
InChIKeyYLBNGZSLXCUWSE-UHFFFAOYSA-N
XLogP-0.85
TPSA63.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500121.18
LogP ≤ 5-0.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 1-(methylamino)butan-2-ol;hydrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-methylmethanamine;pentan-3-ol
CID 143532118
butan-2-ol;1-(methylamino)propan-2-ol
CID 143199215
pentan-3-ol
CID 11428
(2S,3S)-1,4-bis(methylamino)butane-2,3-diol
CID 100939749
1-(methylamino)tetradecan-2-ol
CID 18332301
(2S,3R,4S,5R)-1-(methylamino)heptane-2,3,4,5-tetrol
CID 158104696
(2S)-1-(2-methylpropylamino)butan-2-ol
CID 130500218
3-(methylamino)propane-1,2-diol;molecular iodine;yttrium
CID 161205708
1-(dimethylamino)-3-(methylamino)propan-2-ol
CID 12700841
(2R,3R,4R,5R)-1-(methylamino)heptane-2,3,4,5-tetrol
CID 158104697
(2R)-1-(tert-butylamino)butan-2-ol
CID 93383134
pentan-3-ol;dihydrochloride
CID 141116397

Frequently Asked Questions

What is the IUPAC name of 1-(methylamino)butan-2-ol;hydrate?
The IUPAC name of 1-(methylamino)butan-2-ol;hydrate (CID 173049330) is 1-(methylamino)butan-2-ol;hydrate.
What is the SMILES notation for 1-(methylamino)butan-2-ol;hydrate?
The canonical SMILES for 1-(methylamino)butan-2-ol;hydrate is CCC(O)CNC.O.
What is the InChIKey of 1-(methylamino)butan-2-ol;hydrate?
The InChIKey is YLBNGZSLXCUWSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13NO.H2O/c1-3-5(7)4-6-2;/h5-7H,3-4H2,1-2H3;1H2.
What are the key properties of 1-(methylamino)butan-2-ol;hydrate?
1-(methylamino)butan-2-ol;hydrate has a molecular weight of 121.18 g/mol, XLogP of -0.85, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(methylamino)butan-2-ol;hydrate is sourced from PubChem (CID 173049330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).