bis(2-aminoethanol);(1S)-N,N-dimethyl-3-naphthalen-1-yloxy-1-phenylpropan-1-amine;sulfate

C25H37N3O7S-2 — CID 53233761

IUPACbis(2-aminoethanol);(1S)-N,N-dimethyl-3-naphthalen-1-yloxy-1-phenylpropan-1-amine;sulfate
SMILESCN(C)[C@@H](CCOc1cccc2ccccc12)c1ccccc1.NCCO.NCCO.O=S(=O)([O-])[O-]
InChIInChI=1S/C21H23NO.2C2H7NO.H2O4S/c1-22(2)20(18-10-4-3-5-11-18)15-16-23-21-14-8-12-17-9-6-7-13-19(17)21;2*3-1-2-4;1-5(2,3)4/h3-14,20H,15-16H2,1-2H3;2*4H,1-3H2;(H2,1,2,3,4)/p-2/t20-;;;/m0.../s1
InChIKeyCWXSNGTVLJRZAM-MLQCRBJCSA-L
MW523.65 g/mol
LogP1.45
Rot. Bonds8

About bis(2-aminoethanol);(1S)-N,N-dimethyl-3-naphthalen-1-yloxy-1-phenylpropan-1-amine;sulfate

bis(2-aminoethanol);(1S)-N,N-dimethyl-3-naphthalen-1-yloxy-1-phenylpropan-1-amine;sulfate (PubChem CID 53233761) has the molecular formula C25H37N3O7S-2 and a molecular weight of 523.65 g/mol. Its IUPAC name is bis(2-aminoethanol);(1S)-N,N-dimethyl-3-naphthalen-1-yloxy-1-phenylpropan-1-amine;sulfate.

Molecular Properties

Compound Namebis(2-aminoethanol);(1S)-N,N-dimethyl-3-naphthalen-1-yloxy-1-phenylpropan-1-amine;sulfate
PubChem CID53233761
Molecular FormulaC25H37N3O7S-2
Molecular Weight523.65 g/mol
Exact Mass523.24
IUPAC Namebis(2-aminoethanol);(1S)-N,N-dimethyl-3-naphthalen-1-yloxy-1-phenylpropan-1-amine;sulfate
SMILESCN(C)[C@@H](CCOc1cccc2ccccc12)c1ccccc1.NCCO.NCCO.O=S(=O)([O-])[O-]
InChIInChI=1S/C21H23NO.2C2H7NO.H2O4S/c1-22(2)20(18-10-4-3-5-11-18)15-16-23-21-14-8-12-17-9-6-7-13-19(17)21;2*3-1-2-4;1-5(2,3)4/h3-14,20H,15-16H2,1-2H3;2*4H,1-3H2;(H2,1,2,3,4)/p-2/t20-;;;/m0.../s1
InChIKeyCWXSNGTVLJRZAM-MLQCRBJCSA-L
XLogP1.45
TPSA185.23 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.65
LogP ≤ 51.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

bis(2-amino-2-(hydroxymethyl)propane-1,3-diol);(1S)-N,N-dimethyl-3-naphthalen-1-yloxy-1-phenylpropan-1-amine;sulfate
CID 53233661
4-(4-aminophenyl)sulfonylaniline;(1S)-N,N-dimethyl-3-naphthalen-1-yloxy-1-phenylpropan-1-amine;hydrochloride
CID 156579759
(1S)-N,N-dimethyl-3-[(1R)-3-naphthalen-1-yloxy-1-phenylpropoxy]-1-phenylpropan-1-amine
CID 152608744
N,N-dimethyl-1-phenyl-3-[4-(trifluoromethyl)naphthalen-1-yl]oxypropan-1-amine
CID 19884956
(Z)-3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-3-ylprop-2-en-1-amine;(1S)-N,N-dimethyl-3-naphthalen-1-yloxy-1-phenylpropan-1-amine
CID 126483479
3-naphthalen-1-yloxy-N-[(1S)-1-phenylethyl]propan-1-amine
CID 2183626
2-(ethylamino)-4-naphthalen-1-yloxybutan-1-ol
CID 22754998
tert-butyl N-(3-naphthalen-1-yloxy-1-phenylpropyl)carbamate
CID 121230742
(2S)-2-amino-4-naphthalen-1-yloxybutanamide
CID 174561854
2-amino-4-naphthalen-1-yloxybutanamide
CID 63040100
ethyl-dimethyl-[(1S)-3-naphthalen-1-yloxy-1-phenylpropyl]azanium
CID 173469906
2-naphthalen-1-yloxyethyl-[(1R)-1-phenylethyl]azanium
CID 2183530

Frequently Asked Questions

What is the IUPAC name of bis(2-aminoethanol);(1S)-N,N-dimethyl-3-naphthalen-1-yloxy-1-phenylpropan-1-amine;sulfate?
The IUPAC name of bis(2-aminoethanol);(1S)-N,N-dimethyl-3-naphthalen-1-yloxy-1-phenylpropan-1-amine;sulfate (CID 53233761) is bis(2-aminoethanol);(1S)-N,N-dimethyl-3-naphthalen-1-yloxy-1-phenylpropan-1-amine;sulfate.
What is the SMILES notation for bis(2-aminoethanol);(1S)-N,N-dimethyl-3-naphthalen-1-yloxy-1-phenylpropan-1-amine;sulfate?
The canonical SMILES for bis(2-aminoethanol);(1S)-N,N-dimethyl-3-naphthalen-1-yloxy-1-phenylpropan-1-amine;sulfate is CN(C)[C@@H](CCOc1cccc2ccccc12)c1ccccc1.NCCO.NCCO.O=S(=O)([O-])[O-].
What is the InChIKey of bis(2-aminoethanol);(1S)-N,N-dimethyl-3-naphthalen-1-yloxy-1-phenylpropan-1-amine;sulfate?
The InChIKey is CWXSNGTVLJRZAM-MLQCRBJCSA-L. The full InChI is InChI=1S/C21H23NO.2C2H7NO.H2O4S/c1-22(2)20(18-10-4-3-5-11-18)15-16-23-21-14-8-12-17-9-6-7-13-19(17)21;2*3-1-2-4;1-5(2,3)4/h3-14,20H,15-16H2,1-2H3;2*4H,1-3H2;(H2,1,2,3,4)/p-2/t20-;;;/m0.../s1.
What are the key properties of bis(2-aminoethanol);(1S)-N,N-dimethyl-3-naphthalen-1-yloxy-1-phenylpropan-1-amine;sulfate?
bis(2-aminoethanol);(1S)-N,N-dimethyl-3-naphthalen-1-yloxy-1-phenylpropan-1-amine;sulfate has a molecular weight of 523.65 g/mol, XLogP of 1.45, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-aminoethanol);(1S)-N,N-dimethyl-3-naphthalen-1-yloxy-1-phenylpropan-1-amine;sulfate is sourced from PubChem (CID 53233761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).