2-(methylamino)butane-1,1,1-triol;hydrochloride

C5H14ClNO3 — CID 175087154

IUPAC2-(methylamino)butane-1,1,1-triol;hydrochloride
SMILESCCC(NC)C(O)(O)O.Cl
InChIInChI=1S/C5H13NO3.ClH/c1-3-4(6-2)5(7,8)9;/h4,6-9H,3H2,1-2H3;1H
InChIKeyPPYTYHNSQRPBSR-UHFFFAOYSA-N
MW171.62 g/mol
LogP-0.96
Rot. Bonds3

About 2-(methylamino)butane-1,1,1-triol;hydrochloride

2-(methylamino)butane-1,1,1-triol;hydrochloride (PubChem CID 175087154) has the molecular formula C5H14ClNO3 and a molecular weight of 171.62 g/mol. Its IUPAC name is 2-(methylamino)butane-1,1,1-triol;hydrochloride.

Molecular Properties

Compound Name2-(methylamino)butane-1,1,1-triol;hydrochloride
PubChem CID175087154
Molecular FormulaC5H14ClNO3
Molecular Weight171.62 g/mol
Exact Mass171.07
IUPAC Name2-(methylamino)butane-1,1,1-triol;hydrochloride
SMILESCCC(NC)C(O)(O)O.Cl
InChIInChI=1S/C5H13NO3.ClH/c1-3-4(6-2)5(7,8)9;/h4,6-9H,3H2,1-2H3;1H
InChIKeyPPYTYHNSQRPBSR-UHFFFAOYSA-N
XLogP-0.96
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.62
LogP ≤ 5-0.96
H-Bond Donors ≤ 54
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

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2-[2-(methylamino)butylamino]propan-2-ol
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3,3,7,7-tetramethyl-6-(methylamino)nonan-4-ol
CID 140740968
N-methylmethanamine;pentan-3-ol
CID 143532118
methylaminomethanetriol;dihydrochloride
CID 166068636
ethane;1-N-ethyl-2-N,3,3-trimethyl-1-N-methylsulfanylbutane-1,2-diamine
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ethane;1-N-ethyl-2-N,3,3-trimethyl-1-N-methylsulfanylbutane-1,2-diamine
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2-(pentan-3-ylamino)propan-2-ol
CID 173163807

Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)butane-1,1,1-triol;hydrochloride?
The IUPAC name of 2-(methylamino)butane-1,1,1-triol;hydrochloride (CID 175087154) is 2-(methylamino)butane-1,1,1-triol;hydrochloride.
What is the SMILES notation for 2-(methylamino)butane-1,1,1-triol;hydrochloride?
The canonical SMILES for 2-(methylamino)butane-1,1,1-triol;hydrochloride is CCC(NC)C(O)(O)O.Cl.
What is the InChIKey of 2-(methylamino)butane-1,1,1-triol;hydrochloride?
The InChIKey is PPYTYHNSQRPBSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13NO3.ClH/c1-3-4(6-2)5(7,8)9;/h4,6-9H,3H2,1-2H3;1H.
What are the key properties of 2-(methylamino)butane-1,1,1-triol;hydrochloride?
2-(methylamino)butane-1,1,1-triol;hydrochloride has a molecular weight of 171.62 g/mol, XLogP of -0.96, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)butane-1,1,1-triol;hydrochloride is sourced from PubChem (CID 175087154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).