1-(benzylamino)ethyl hydrogen sulfite

C9H13NO3S — CID 57130013

IUPAC1-(benzylamino)ethyl hydrogen sulfite
SMILESCC(NCc1ccccc1)OS(=O)O
InChIInChI=1S/C9H13NO3S/c1-8(13-14(11)12)10-7-9-5-3-2-4-6-9/h2-6,8,10H,7H2,1H3,(H,11,12)
InChIKeyPWVNWHXZPSLCKI-UHFFFAOYSA-N
MW215.27 g/mol
LogP1.28
Rot. Bonds5

About 1-(benzylamino)ethyl hydrogen sulfite

1-(benzylamino)ethyl hydrogen sulfite (PubChem CID 57130013) has the molecular formula C9H13NO3S and a molecular weight of 215.27 g/mol. Its IUPAC name is 1-(benzylamino)ethyl hydrogen sulfite.

Molecular Properties

Compound Name1-(benzylamino)ethyl hydrogen sulfite
PubChem CID57130013
Molecular FormulaC9H13NO3S
Molecular Weight215.27 g/mol
Exact Mass215.06
IUPAC Name1-(benzylamino)ethyl hydrogen sulfite
SMILESCC(NCc1ccccc1)OS(=O)O
InChIInChI=1S/C9H13NO3S/c1-8(13-14(11)12)10-7-9-5-3-2-4-6-9/h2-6,8,10H,7H2,1H3,(H,11,12)
InChIKeyPWVNWHXZPSLCKI-UHFFFAOYSA-N
XLogP1.28
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.27
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(benzylamino)ethyl prop-2-enoate;hydrobromide
CID 175525359
1-phenylbutan-2-yl hydrogen sulfite
CID 150538575
ethane;methyl 2-(benzylamino)propanoate
CID 91349755
dimethyl 2-(benzylamino)propanedioate
CID 562185
(2R)-2-(benzylamino)propanoyl chloride
CID 166639498
methyl 3-(benzylamino)butanoate
CID 13416927
benzyl (2S)-2-(benzylamino)propanoate
CID 15488196
N-benzyl-1-silylethanamine
CID 173405128
(2S,3S)-N-benzyl-3-methylpentan-2-amine
CID 28611874
(benzylamino)-methoxymethanol
CID 154551883
(2R,3R)-N-benzyl-3-methylpentan-2-amine
CID 28611865
(2S,3R)-N-benzyl-3-methylpentan-2-amine
CID 28611871

Frequently Asked Questions

What is the IUPAC name of 1-(benzylamino)ethyl hydrogen sulfite?
The IUPAC name of 1-(benzylamino)ethyl hydrogen sulfite (CID 57130013) is 1-(benzylamino)ethyl hydrogen sulfite.
What is the SMILES notation for 1-(benzylamino)ethyl hydrogen sulfite?
The canonical SMILES for 1-(benzylamino)ethyl hydrogen sulfite is CC(NCc1ccccc1)OS(=O)O.
What is the InChIKey of 1-(benzylamino)ethyl hydrogen sulfite?
The InChIKey is PWVNWHXZPSLCKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3S/c1-8(13-14(11)12)10-7-9-5-3-2-4-6-9/h2-6,8,10H,7H2,1H3,(H,11,12).
What are the key properties of 1-(benzylamino)ethyl hydrogen sulfite?
1-(benzylamino)ethyl hydrogen sulfite has a molecular weight of 215.27 g/mol, XLogP of 1.28, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzylamino)ethyl hydrogen sulfite is sourced from PubChem (CID 57130013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).