1-amino-1-phenoxypropan-1-ol;sulfuric acid

C9H15NO6S — CID 68548864

IUPAC1-amino-1-phenoxypropan-1-ol;sulfuric acid
SMILESCCC(N)(O)Oc1ccccc1.O=S(=O)(O)O
InChIInChI=1S/C9H13NO2.H2O4S/c1-2-9(10,11)12-8-6-4-3-5-7-8;1-5(2,3)4/h3-7,11H,2,10H2,1H3;(H2,1,2,3,4)
InChIKeyGMIYBXDICGHKDN-UHFFFAOYSA-N
MW265.29 g/mol
LogP0.43
Rot. Bonds3

About 1-amino-1-phenoxypropan-1-ol;sulfuric acid

1-amino-1-phenoxypropan-1-ol;sulfuric acid (PubChem CID 68548864) has the molecular formula C9H15NO6S and a molecular weight of 265.29 g/mol. Its IUPAC name is 1-amino-1-phenoxypropan-1-ol;sulfuric acid.

Molecular Properties

Compound Name1-amino-1-phenoxypropan-1-ol;sulfuric acid
PubChem CID68548864
Molecular FormulaC9H15NO6S
Molecular Weight265.29 g/mol
Exact Mass265.06
IUPAC Name1-amino-1-phenoxypropan-1-ol;sulfuric acid
SMILESCCC(N)(O)Oc1ccccc1.O=S(=O)(O)O
InChIInChI=1S/C9H13NO2.H2O4S/c1-2-9(10,11)12-8-6-4-3-5-7-8;1-5(2,3)4/h3-7,11H,2,10H2,1H3;(H2,1,2,3,4)
InChIKeyGMIYBXDICGHKDN-UHFFFAOYSA-N
XLogP0.43
TPSA130.08 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.29
LogP ≤ 50.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 1-amino-1-phenoxypropan-1-ol;sulfuric acid 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

2-phenoxypent-4-en-2-ol;sulfuric acid
CID 70623007
2,2-diphenoxybutanoic acid
CID 159827255
2-amino-1-phenylpropan-2-ol;sulfuric acid
CID 69452092
dibutan-2-yl 2,3-diethyl-2,3-diphenoxybutanedioate
CID 139989393
dipropyl 2,3-diethyl-2,3-diphenoxybutanedioate
CID 139989411
azane;phenoxybenzene;sulfuric acid
CID 66973780
2-amino-N-ethyl-2-phenoxypropanamide
CID 174406190
(4R,5S)-4-ethyl-4,5-dihydroxy-5-phenoxyhexan-3-one
CID 124638845
anisole;molecular nitrogen;sulfuric acid
CID 174681459
2-phenoxy-2-phenylbutanoic acid
CID 20567350
3,3-dimethyl-2-(2-methylbutan-2-yl)-2-phenoxypentanal
CID 173307371
azane;pentoxybenzene;sulfuric acid
CID 173020031

Frequently Asked Questions

What is the IUPAC name of 1-amino-1-phenoxypropan-1-ol;sulfuric acid?
The IUPAC name of 1-amino-1-phenoxypropan-1-ol;sulfuric acid (CID 68548864) is 1-amino-1-phenoxypropan-1-ol;sulfuric acid.
What is the SMILES notation for 1-amino-1-phenoxypropan-1-ol;sulfuric acid?
The canonical SMILES for 1-amino-1-phenoxypropan-1-ol;sulfuric acid is CCC(N)(O)Oc1ccccc1.O=S(=O)(O)O.
What is the InChIKey of 1-amino-1-phenoxypropan-1-ol;sulfuric acid?
The InChIKey is GMIYBXDICGHKDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2.H2O4S/c1-2-9(10,11)12-8-6-4-3-5-7-8;1-5(2,3)4/h3-7,11H,2,10H2,1H3;(H2,1,2,3,4).
What are the key properties of 1-amino-1-phenoxypropan-1-ol;sulfuric acid?
1-amino-1-phenoxypropan-1-ol;sulfuric acid has a molecular weight of 265.29 g/mol, XLogP of 0.43, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-1-phenoxypropan-1-ol;sulfuric acid is sourced from PubChem (CID 68548864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).