2-(ethylamino)-2-(4-nitrophenyl)-1-phenylethanol;methanesulfonic acid

C17H22N2O6S — CID 174686694

IUPAC2-(ethylamino)-2-(4-nitrophenyl)-1-phenylethanol;methanesulfonic acid
SMILESCCNC(c1ccc([N+](=O)[O-])cc1)C(O)c1ccccc1.CS(=O)(=O)O
InChIInChI=1S/C16H18N2O3.CH4O3S/c1-2-17-15(16(19)13-6-4-3-5-7-13)12-8-10-14(11-9-12)18(20)21;1-5(2,3)4/h3-11,15-17,19H,2H2,1H3;1H3,(H,2,3,4)
InChIKeyDBBRRJRQUQIJAX-UHFFFAOYSA-N
MW382.44 g/mol
LogP2.48
Rot. Bonds6

About 2-(ethylamino)-2-(4-nitrophenyl)-1-phenylethanol;methanesulfonic acid

2-(ethylamino)-2-(4-nitrophenyl)-1-phenylethanol;methanesulfonic acid (PubChem CID 174686694) has the molecular formula C17H22N2O6S and a molecular weight of 382.44 g/mol. Its IUPAC name is 2-(ethylamino)-2-(4-nitrophenyl)-1-phenylethanol;methanesulfonic acid.

Molecular Properties

Compound Name2-(ethylamino)-2-(4-nitrophenyl)-1-phenylethanol;methanesulfonic acid
PubChem CID174686694
Molecular FormulaC17H22N2O6S
Molecular Weight382.44 g/mol
Exact Mass382.12
IUPAC Name2-(ethylamino)-2-(4-nitrophenyl)-1-phenylethanol;methanesulfonic acid
SMILESCCNC(c1ccc([N+](=O)[O-])cc1)C(O)c1ccccc1.CS(=O)(=O)O
InChIInChI=1S/C16H18N2O3.CH4O3S/c1-2-17-15(16(19)13-6-4-3-5-7-13)12-8-10-14(11-9-12)18(20)21;1-5(2,3)4/h3-11,15-17,19H,2H2,1H3;1H3,(H,2,3,4)
InChIKeyDBBRRJRQUQIJAX-UHFFFAOYSA-N
XLogP2.48
TPSA129.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(1S,2S)-2-(ethylamino)-1-(4-nitrophenyl)propane-1,3-diol;propane
CID 159352873
N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-4-nitrobenzenesulfonamide
CID 40648047
N-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-4-nitrobenzenesulfonamide
CID 40648034
(S)-(4-nitrophenyl)-phenylmethanol
CID 15555304
1,2-diphenylethane-1,2-diol;methanesulfonic acid
CID 57363902
N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]methanesulfonamide
CID 3022661
(1S,2S,3S)-3-chloro-2-methyl-1-(4-nitrophenyl)-3-phenylpropan-1-ol
CID 101391114
1-nitro-4-(1-phenylethyl)benzene
CID 11790935
dimethyldiazene;methanesulfonic acid;nitrobenzene
CID 175242029
N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methyl-4-nitrobenzenesulfonamide
CID 7062737
ethoxy-[2-(4-nitrophenyl)-2-phenylethyl]phosphinic acid
CID 57349003
ethyl (2R,3S)-3-hydroxy-2-(methanesulfonamido)-3-(4-nitrophenyl)propanoate
CID 40525520

Frequently Asked Questions

What is the IUPAC name of 2-(ethylamino)-2-(4-nitrophenyl)-1-phenylethanol;methanesulfonic acid?
The IUPAC name of 2-(ethylamino)-2-(4-nitrophenyl)-1-phenylethanol;methanesulfonic acid (CID 174686694) is 2-(ethylamino)-2-(4-nitrophenyl)-1-phenylethanol;methanesulfonic acid.
What is the SMILES notation for 2-(ethylamino)-2-(4-nitrophenyl)-1-phenylethanol;methanesulfonic acid?
The canonical SMILES for 2-(ethylamino)-2-(4-nitrophenyl)-1-phenylethanol;methanesulfonic acid is CCNC(c1ccc([N+](=O)[O-])cc1)C(O)c1ccccc1.CS(=O)(=O)O.
What is the InChIKey of 2-(ethylamino)-2-(4-nitrophenyl)-1-phenylethanol;methanesulfonic acid?
The InChIKey is DBBRRJRQUQIJAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3.CH4O3S/c1-2-17-15(16(19)13-6-4-3-5-7-13)12-8-10-14(11-9-12)18(20)21;1-5(2,3)4/h3-11,15-17,19H,2H2,1H3;1H3,(H,2,3,4).
What are the key properties of 2-(ethylamino)-2-(4-nitrophenyl)-1-phenylethanol;methanesulfonic acid?
2-(ethylamino)-2-(4-nitrophenyl)-1-phenylethanol;methanesulfonic acid has a molecular weight of 382.44 g/mol, XLogP of 2.48, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethylamino)-2-(4-nitrophenyl)-1-phenylethanol;methanesulfonic acid is sourced from PubChem (CID 174686694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).