3-anilinopropan-1-ol;phosphoric acid

C9H16NO5P — CID 66984453

IUPAC3-anilinopropan-1-ol;phosphoric acid
SMILESO=P(O)(O)O.OCCCNc1ccccc1
InChIInChI=1S/C9H13NO.H3O4P/c11-8-4-7-10-9-5-2-1-3-6-9;1-5(2,3)4/h1-3,5-6,10-11H,4,7-8H2;(H3,1,2,3,4)
InChIKeyRQKFCGINMGDVIX-UHFFFAOYSA-N
MW249.20 g/mol
LogP0.55
Rot. Bonds4

About 3-anilinopropan-1-ol;phosphoric acid

3-anilinopropan-1-ol;phosphoric acid (PubChem CID 66984453) has the molecular formula C9H16NO5P and a molecular weight of 249.20 g/mol. Its IUPAC name is 3-anilinopropan-1-ol;phosphoric acid.

Molecular Properties

Compound Name3-anilinopropan-1-ol;phosphoric acid
PubChem CID66984453
Molecular FormulaC9H16NO5P
Molecular Weight249.20 g/mol
Exact Mass249.08
IUPAC Name3-anilinopropan-1-ol;phosphoric acid
SMILESO=P(O)(O)O.OCCCNc1ccccc1
InChIInChI=1S/C9H13NO.H3O4P/c11-8-4-7-10-9-5-2-1-3-6-9;1-5(2,3)4/h1-3,5-6,10-11H,4,7-8H2;(H3,1,2,3,4)
InChIKeyRQKFCGINMGDVIX-UHFFFAOYSA-N
XLogP0.55
TPSA110.02 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.20
LogP ≤ 50.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 3-anilinopropan-1-ol;phosphoric 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

10-anilinodecan-1-ol
CID 10955954
N,N'-diphenylpropane-1,3-diamine;hydrochloride
CID 68721632
5-anilinopentanoic acid
CID 28972030
4-anilinobutanamide
CID 67066705
2-anilinoethanol;1,3-dihydroxypropan-2-one
CID 67927731
2-anilino-N-(3-hydroxypropyl)acetamide
CID 60861419
2-anilinoethanol;dichlorocopper
CID 174762840
potassium;2-anilinoethanol;sulfuric acid;hydroxide
CID 67587133
N-(3-anilinopropyl)-2-phenylacetamide
CID 102467435
N-(3-trihydroxysilylpropyl)aniline
CID 140901816
N,N'-diphenylmethanediamine;ethane-1,2-diol
CID 160711297
N-propylaniline
CID 12153

Frequently Asked Questions

What is the IUPAC name of 3-anilinopropan-1-ol;phosphoric acid?
The IUPAC name of 3-anilinopropan-1-ol;phosphoric acid (CID 66984453) is 3-anilinopropan-1-ol;phosphoric acid.
What is the SMILES notation for 3-anilinopropan-1-ol;phosphoric acid?
The canonical SMILES for 3-anilinopropan-1-ol;phosphoric acid is O=P(O)(O)O.OCCCNc1ccccc1.
What is the InChIKey of 3-anilinopropan-1-ol;phosphoric acid?
The InChIKey is RQKFCGINMGDVIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO.H3O4P/c11-8-4-7-10-9-5-2-1-3-6-9;1-5(2,3)4/h1-3,5-6,10-11H,4,7-8H2;(H3,1,2,3,4).
What are the key properties of 3-anilinopropan-1-ol;phosphoric acid?
3-anilinopropan-1-ol;phosphoric acid has a molecular weight of 249.20 g/mol, XLogP of 0.55, 4 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-anilinopropan-1-ol;phosphoric acid is sourced from PubChem (CID 66984453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).