[3-[(dimethylamino)methyl]phenyl]sulfamic acid

C9H14N2O3S — CID 123946083

IUPAC[3-[(dimethylamino)methyl]phenyl]sulfamic acid
SMILESCN(C)Cc1cccc(NS(=O)(=O)O)c1
InChIInChI=1S/C9H14N2O3S/c1-11(2)7-8-4-3-5-9(6-8)10-15(12,13)14/h3-6,10H,7H2,1-2H3,(H,12,13,14)
InChIKeyYJAQIAGVWSZCKK-UHFFFAOYSA-N
MW230.29 g/mol
LogP0.96
Rot. Bonds4

About [3-[(dimethylamino)methyl]phenyl]sulfamic acid

[3-[(dimethylamino)methyl]phenyl]sulfamic acid (PubChem CID 123946083) has the molecular formula C9H14N2O3S and a molecular weight of 230.29 g/mol. Its IUPAC name is [3-[(dimethylamino)methyl]phenyl]sulfamic acid.

Molecular Properties

Compound Name[3-[(dimethylamino)methyl]phenyl]sulfamic acid
PubChem CID123946083
Molecular FormulaC9H14N2O3S
Molecular Weight230.29 g/mol
Exact Mass230.07
IUPAC Name[3-[(dimethylamino)methyl]phenyl]sulfamic acid
SMILESCN(C)Cc1cccc(NS(=O)(=O)O)c1
InChIInChI=1S/C9H14N2O3S/c1-11(2)7-8-4-3-5-9(6-8)10-15(12,13)14/h3-6,10H,7H2,1-2H3,(H,12,13,14)
InChIKeyYJAQIAGVWSZCKK-UHFFFAOYSA-N
XLogP0.96
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.29
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-[3-[(dimethylamino)methyl]phenyl]butane-1-sulfonamide
CID 116815596
2-chloro-N-[3-[(dimethylamino)methyl]phenyl]pyrimidine-5-sulfonamide
CID 61053276
N-[3-[(dimethylamino)methyl]phenyl]-1,3-thiazole-5-sulfonamide
CID 140565096
3-[(dimethylamino)methyl]-N-(1-ethylsulfonylpropan-2-yl)aniline
CID 115918712
3-[(dimethylamino)methyl]-N-phenylaniline
CID 173320558
N-[3-[(dimethylamino)methyl]phenyl]-5-methyl-1H-pyrazole-4-sulfonamide
CID 61273424
(3-methylphenyl)sulfamic acid
CID 10307955
5-bromo-4-chloro-N-[3-[(dimethylamino)methyl]phenyl]thiophene-2-sulfonamide
CID 80578453
2-[3-[(dimethylamino)methyl]anilino]propanoic acid
CID 66173910
2-amino-N-[3-[(dimethylamino)methyl]phenyl]acetamide;dihydrochloride
CID 119853176
3-[(dimethylamino)methyl]-N-pentylaniline
CID 43688686
(2S)-2-amino-N-[3-[(dimethylamino)methyl]phenyl]propanamide
CID 61145682

Frequently Asked Questions

What is the IUPAC name of [3-[(dimethylamino)methyl]phenyl]sulfamic acid?
The IUPAC name of [3-[(dimethylamino)methyl]phenyl]sulfamic acid (CID 123946083) is [3-[(dimethylamino)methyl]phenyl]sulfamic acid.
What is the SMILES notation for [3-[(dimethylamino)methyl]phenyl]sulfamic acid?
The canonical SMILES for [3-[(dimethylamino)methyl]phenyl]sulfamic acid is CN(C)Cc1cccc(NS(=O)(=O)O)c1.
What is the InChIKey of [3-[(dimethylamino)methyl]phenyl]sulfamic acid?
The InChIKey is YJAQIAGVWSZCKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O3S/c1-11(2)7-8-4-3-5-9(6-8)10-15(12,13)14/h3-6,10H,7H2,1-2H3,(H,12,13,14).
What are the key properties of [3-[(dimethylamino)methyl]phenyl]sulfamic acid?
[3-[(dimethylamino)methyl]phenyl]sulfamic acid has a molecular weight of 230.29 g/mol, XLogP of 0.96, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(dimethylamino)methyl]phenyl]sulfamic acid is sourced from PubChem (CID 123946083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).