(1R,2S)-1-amino-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutan-1-ol

C7H18N2O3 — CID 90299768

IUPAC(1R,2S)-1-amino-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutan-1-ol
SMILESCOC(O)N[C@@H](C(C)C)[C@H](N)O
InChIInChI=1S/C7H18N2O3/c1-4(2)5(6(8)10)9-7(11)12-3/h4-7,9-11H,8H2,1-3H3/t5-,6+,7?/m0/s1
InChIKeyREZLCMSNNXUCJP-GFCOJPQKSA-N
MW178.23 g/mol
LogP-1.20
Rot. Bonds5

About (1R,2S)-1-amino-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutan-1-ol

(1R,2S)-1-amino-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutan-1-ol (PubChem CID 90299768) has the molecular formula C7H18N2O3 and a molecular weight of 178.23 g/mol. Its IUPAC name is (1R,2S)-1-amino-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutan-1-ol.

Molecular Properties

Compound Name(1R,2S)-1-amino-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutan-1-ol
PubChem CID90299768
Molecular FormulaC7H18N2O3
Molecular Weight178.23 g/mol
Exact Mass178.13
IUPAC Name(1R,2S)-1-amino-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutan-1-ol
SMILESCOC(O)N[C@@H](C(C)C)[C@H](N)O
InChIInChI=1S/C7H18N2O3/c1-4(2)5(6(8)10)9-7(11)12-3/h4-7,9-11H,8H2,1-3H3/t5-,6+,7?/m0/s1
InChIKeyREZLCMSNNXUCJP-GFCOJPQKSA-N
XLogP-1.20
TPSA87.74 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 5-1.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,2S)-1-amino-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutan-1-ol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-amino-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutan-1-ol?
The IUPAC name of (1R,2S)-1-amino-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutan-1-ol (CID 90299768) is (1R,2S)-1-amino-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutan-1-ol.
What is the SMILES notation for (1R,2S)-1-amino-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutan-1-ol?
The canonical SMILES for (1R,2S)-1-amino-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutan-1-ol is COC(O)N[C@@H](C(C)C)[C@H](N)O.
What is the InChIKey of (1R,2S)-1-amino-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutan-1-ol?
The InChIKey is REZLCMSNNXUCJP-GFCOJPQKSA-N. The full InChI is InChI=1S/C7H18N2O3/c1-4(2)5(6(8)10)9-7(11)12-3/h4-7,9-11H,8H2,1-3H3/t5-,6+,7?/m0/s1.
What are the key properties of (1R,2S)-1-amino-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutan-1-ol?
(1R,2S)-1-amino-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutan-1-ol has a molecular weight of 178.23 g/mol, XLogP of -1.20, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1-amino-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutan-1-ol is sourced from PubChem (CID 90299768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).