2-(3-phenylmethoxybutan-2-yl)guanidine;sulfuric acid

C12H21N3O5S — CID 70609834

IUPAC2-(3-phenylmethoxybutan-2-yl)guanidine;sulfuric acid
SMILESCC(N=C(N)N)C(C)OCc1ccccc1.O=S(=O)(O)O
InChIInChI=1S/C12H19N3O.H2O4S/c1-9(15-12(13)14)10(2)16-8-11-6-4-3-5-7-11;1-5(2,3)4/h3-7,9-10H,8H2,1-2H3,(H4,13,14,15);(H2,1,2,3,4)
InChIKeyMYXONYVJMIMQHG-UHFFFAOYSA-N
MW319.38 g/mol
LogP0.60
Rot. Bonds5

About 2-(3-phenylmethoxybutan-2-yl)guanidine;sulfuric acid

2-(3-phenylmethoxybutan-2-yl)guanidine;sulfuric acid (PubChem CID 70609834) has the molecular formula C12H21N3O5S and a molecular weight of 319.38 g/mol. Its IUPAC name is 2-(3-phenylmethoxybutan-2-yl)guanidine;sulfuric acid.

Molecular Properties

Compound Name2-(3-phenylmethoxybutan-2-yl)guanidine;sulfuric acid
PubChem CID70609834
Molecular FormulaC12H21N3O5S
Molecular Weight319.38 g/mol
Exact Mass319.12
IUPAC Name2-(3-phenylmethoxybutan-2-yl)guanidine;sulfuric acid
SMILESCC(N=C(N)N)C(C)OCc1ccccc1.O=S(=O)(O)O
InChIInChI=1S/C12H19N3O.H2O4S/c1-9(15-12(13)14)10(2)16-8-11-6-4-3-5-7-11;1-5(2,3)4/h3-7,9-10H,8H2,1-2H3,(H4,13,14,15);(H2,1,2,3,4)
InChIKeyMYXONYVJMIMQHG-UHFFFAOYSA-N
XLogP0.60
TPSA148.23 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 50.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(2R,4S)-2,3-dimethyl-4-phenylmethoxypentanoic acid
CID 134864943
(2S)-2-phenylmethoxypropane-1,1-diol
CID 141364024
[(2R)-3-methylbutan-2-yl]oxymethylbenzene
CID 59976472
2-amino-3-phenylmethoxybutanoic acid;hydrochloride
CID 53434211
(2R,3R)-2-[(1R)-1-aminoethyl]-3-phenylmethoxybutanoic acid
CID 10799879
benzyl (2R,3S)-2-amino-3-phenylmethoxybutanoate
CID 7019780
(2-amino-3-phenylmethoxybutyl) carbamate
CID 58079589
[(2S)-2-amino-3-phenylmethoxybutyl] carbamate
CID 90463692
(3R,4S,5S)-4-methyl-5-phenylmethoxyhexan-3-ol
CID 10799076
bis(benzyl (3R)-3-aminobutanoate);sulfuric acid
CID 127256440
2-amino-3-phenylmethoxybutan-1-ol;methane
CID 162219428
(2R,3R)-3-phenylmethoxybutane-1,2-diol
CID 13119193

Frequently Asked Questions

What is the IUPAC name of 2-(3-phenylmethoxybutan-2-yl)guanidine;sulfuric acid?
The IUPAC name of 2-(3-phenylmethoxybutan-2-yl)guanidine;sulfuric acid (CID 70609834) is 2-(3-phenylmethoxybutan-2-yl)guanidine;sulfuric acid.
What is the SMILES notation for 2-(3-phenylmethoxybutan-2-yl)guanidine;sulfuric acid?
The canonical SMILES for 2-(3-phenylmethoxybutan-2-yl)guanidine;sulfuric acid is CC(N=C(N)N)C(C)OCc1ccccc1.O=S(=O)(O)O.
What is the InChIKey of 2-(3-phenylmethoxybutan-2-yl)guanidine;sulfuric acid?
The InChIKey is MYXONYVJMIMQHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O.H2O4S/c1-9(15-12(13)14)10(2)16-8-11-6-4-3-5-7-11;1-5(2,3)4/h3-7,9-10H,8H2,1-2H3,(H4,13,14,15);(H2,1,2,3,4).
What are the key properties of 2-(3-phenylmethoxybutan-2-yl)guanidine;sulfuric acid?
2-(3-phenylmethoxybutan-2-yl)guanidine;sulfuric acid has a molecular weight of 319.38 g/mol, XLogP of 0.60, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-phenylmethoxybutan-2-yl)guanidine;sulfuric acid is sourced from PubChem (CID 70609834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).