[2-(2-aminopropyl)phenyl] hydrogen sulfate

C9H13NO4S — CID 67113989

IUPAC[2-(2-aminopropyl)phenyl] hydrogen sulfate
SMILESCC(N)Cc1ccccc1OS(=O)(=O)O
InChIInChI=1S/C9H13NO4S/c1-7(10)6-8-4-2-3-5-9(8)14-15(11,12)13/h2-5,7H,6,10H2,1H3,(H,11,12,13)
InChIKeyAKNPKEYIMPRWRO-UHFFFAOYSA-N
MW231.27 g/mol
LogP0.76
Rot. Bonds4

About [2-(2-aminopropyl)phenyl] hydrogen sulfate

[2-(2-aminopropyl)phenyl] hydrogen sulfate (PubChem CID 67113989) has the molecular formula C9H13NO4S and a molecular weight of 231.27 g/mol. Its IUPAC name is [2-(2-aminopropyl)phenyl] hydrogen sulfate.

Molecular Properties

Compound Name[2-(2-aminopropyl)phenyl] hydrogen sulfate
PubChem CID67113989
Molecular FormulaC9H13NO4S
Molecular Weight231.27 g/mol
Exact Mass231.06
IUPAC Name[2-(2-aminopropyl)phenyl] hydrogen sulfate
SMILESCC(N)Cc1ccccc1OS(=O)(=O)O
InChIInChI=1S/C9H13NO4S/c1-7(10)6-8-4-2-3-5-9(8)14-15(11,12)13/h2-5,7H,6,10H2,1H3,(H,11,12,13)
InChIKeyAKNPKEYIMPRWRO-UHFFFAOYSA-N
XLogP0.76
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.27
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(2-propylphenyl) hydrogen sulfate
CID 22461372
2-[2-(2-aminopropyl)phenoxy]acetic acid
CID 170890895
1-(2-methoxyphenyl)propan-2-amine;hydrochloride
CID 3029810
methyl 3-[2-(2-aminopropyl)phenoxy]-2,2-dimethylpropanoate
CID 79621575
[2-[(2S)-2-aminopropyl]phenyl]methanol
CID 130643067
(2S)-2-amino-3-(2-fluorosulfonyloxyphenyl)propanoic acid
CID 170899573
2-[(2R)-2-aminopropyl]benzoic acid
CID 20581914
2-[2-(2-aminopropyl)phenoxy]acetonitrile
CID 60907829
1-[2-(4-methoxybutoxy)phenyl]propan-2-amine
CID 113437064
ethyl 2-[2-(2-aminopropyl)phenoxy]pentanoate
CID 83049068
2-[2-(2-aminopropyl)phenoxy]-N-ethylpropanamide
CID 54930401
copper;(2-nonylphenyl) hydrogen sulfate
CID 70922107

Frequently Asked Questions

What is the IUPAC name of [2-(2-aminopropyl)phenyl] hydrogen sulfate?
The IUPAC name of [2-(2-aminopropyl)phenyl] hydrogen sulfate (CID 67113989) is [2-(2-aminopropyl)phenyl] hydrogen sulfate.
What is the SMILES notation for [2-(2-aminopropyl)phenyl] hydrogen sulfate?
The canonical SMILES for [2-(2-aminopropyl)phenyl] hydrogen sulfate is CC(N)Cc1ccccc1OS(=O)(=O)O.
What is the InChIKey of [2-(2-aminopropyl)phenyl] hydrogen sulfate?
The InChIKey is AKNPKEYIMPRWRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO4S/c1-7(10)6-8-4-2-3-5-9(8)14-15(11,12)13/h2-5,7H,6,10H2,1H3,(H,11,12,13).
What are the key properties of [2-(2-aminopropyl)phenyl] hydrogen sulfate?
[2-(2-aminopropyl)phenyl] hydrogen sulfate has a molecular weight of 231.27 g/mol, XLogP of 0.76, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-aminopropyl)phenyl] hydrogen sulfate is sourced from PubChem (CID 67113989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).