(2-amino-1-phenylethyl) 5-(dimethylamino)naphthalene-1-sulfonate

C20H22N2O3S — CID 598487

IUPAC(2-amino-1-phenylethyl) 5-(dimethylamino)naphthalene-1-sulfonate
SMILESCN(C)c1cccc2c(S(=O)(=O)OC(CN)c3ccccc3)cccc12
InChIInChI=1S/C20H22N2O3S/c1-22(2)18-12-6-11-17-16(18)10-7-13-20(17)26(23,24)25-19(14-21)15-8-4-3-5-9-15/h3-13,19H,14,21H2,1-2H3
InChIKeyRBCMSRYIUGQOAY-UHFFFAOYSA-N
MW370.47 g/mol
LogP3.31
Rot. Bonds6

About (2-amino-1-phenylethyl) 5-(dimethylamino)naphthalene-1-sulfonate

(2-amino-1-phenylethyl) 5-(dimethylamino)naphthalene-1-sulfonate (PubChem CID 598487) has the molecular formula C20H22N2O3S and a molecular weight of 370.47 g/mol. Its IUPAC name is (2-amino-1-phenylethyl) 5-(dimethylamino)naphthalene-1-sulfonate.

Molecular Properties

Compound Name(2-amino-1-phenylethyl) 5-(dimethylamino)naphthalene-1-sulfonate
PubChem CID598487
Molecular FormulaC20H22N2O3S
Molecular Weight370.47 g/mol
Exact Mass370.14
IUPAC Name(2-amino-1-phenylethyl) 5-(dimethylamino)naphthalene-1-sulfonate
SMILESCN(C)c1cccc2c(S(=O)(=O)OC(CN)c3ccccc3)cccc12
InChIInChI=1S/C20H22N2O3S/c1-22(2)18-12-6-11-17-16(18)10-7-13-20(17)26(23,24)25-19(14-21)15-8-4-3-5-9-15/h3-13,19H,14,21H2,1-2H3
InChIKeyRBCMSRYIUGQOAY-UHFFFAOYSA-N
XLogP3.31
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

phenyl 5-(dimethylamino)naphthalene-1-sulfonate
CID 598567
ethyl 5-(dimethylamino)naphthalene-1-sulfonate
CID 14290422
butyl 5-(dimethylamino)naphthalene-1-sulfonate
CID 46854645
N-[(1R,2R)-2-amino-1,2-diphenylethyl]-5-(dimethylamino)naphthalene-1-sulfonamide
CID 10259280
[3-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl] 5-(dimethylamino)naphthalene-1-sulfonate
CID 598472
6-bromohexyl 5-(dimethylamino)naphthalene-1-sulfonate
CID 170856976
N-(4-aminobutyl)-5-(dimethylamino)naphthalene-1-sulfonamide
CID 14656966
[26,27,28-tris[[5-(dimethylamino)naphthalen-1-yl]sulfonyloxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl] 5-(dimethylamino)naphthalene-1-sulfonate
CID 25199387
5-(dimethylamino)-N-(2-oxoethyl)naphthalene-1-sulfonamide
CID 18702175
5-(11-methoxyundecylsulfonyl)-N,N-dimethylnaphthalen-1-amine
CID 58247277
2,3-diamino-2-[5-(dimethylamino)naphthalen-1-yl]sulfonylpropanoic acid
CID 67365284
2-[5-(dimethylamino)naphthalen-1-yl]sulfonylacetonitrile
CID 175383513

Frequently Asked Questions

What is the IUPAC name of (2-amino-1-phenylethyl) 5-(dimethylamino)naphthalene-1-sulfonate?
The IUPAC name of (2-amino-1-phenylethyl) 5-(dimethylamino)naphthalene-1-sulfonate (CID 598487) is (2-amino-1-phenylethyl) 5-(dimethylamino)naphthalene-1-sulfonate.
What is the SMILES notation for (2-amino-1-phenylethyl) 5-(dimethylamino)naphthalene-1-sulfonate?
The canonical SMILES for (2-amino-1-phenylethyl) 5-(dimethylamino)naphthalene-1-sulfonate is CN(C)c1cccc2c(S(=O)(=O)OC(CN)c3ccccc3)cccc12.
What is the InChIKey of (2-amino-1-phenylethyl) 5-(dimethylamino)naphthalene-1-sulfonate?
The InChIKey is RBCMSRYIUGQOAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3S/c1-22(2)18-12-6-11-17-16(18)10-7-13-20(17)26(23,24)25-19(14-21)15-8-4-3-5-9-15/h3-13,19H,14,21H2,1-2H3.
What are the key properties of (2-amino-1-phenylethyl) 5-(dimethylamino)naphthalene-1-sulfonate?
(2-amino-1-phenylethyl) 5-(dimethylamino)naphthalene-1-sulfonate has a molecular weight of 370.47 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-1-phenylethyl) 5-(dimethylamino)naphthalene-1-sulfonate is sourced from PubChem (CID 598487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).