butane;2-[[2-(dimethylamino)ethyl-[(3-ethylphenyl)methyl]amino]methyl]-3-fluorophenol;ethane

C26H43FN2O — CID 143170289

IUPACbutane;2-[[2-(dimethylamino)ethyl-[(3-ethylphenyl)methyl]amino]methyl]-3-fluorophenol;ethane
SMILESCC.CCCC.CCc1cccc(CN(CCN(C)C)Cc2c(O)cccc2F)c1
InChIInChI=1S/C20H27FN2O.C4H10.C2H6/c1-4-16-7-5-8-17(13-16)14-23(12-11-22(2)3)15-18-19(21)9-6-10-20(18)24;1-3-4-2;1-2/h5-10,13,24H,4,11-12,14-15H2,1-3H3;3-4H2,1-2H3;1-2H3
InChIKeyRTBSKUKJJWMBEH-UHFFFAOYSA-N
MW418.64 g/mol
LogP6.49
Rot. Bonds9

About butane;2-[[2-(dimethylamino)ethyl-[(3-ethylphenyl)methyl]amino]methyl]-3-fluorophenol;ethane

butane;2-[[2-(dimethylamino)ethyl-[(3-ethylphenyl)methyl]amino]methyl]-3-fluorophenol;ethane (PubChem CID 143170289) has the molecular formula C26H43FN2O and a molecular weight of 418.64 g/mol. Its IUPAC name is butane;2-[[2-(dimethylamino)ethyl-[(3-ethylphenyl)methyl]amino]methyl]-3-fluorophenol;ethane.

Molecular Properties

Compound Namebutane;2-[[2-(dimethylamino)ethyl-[(3-ethylphenyl)methyl]amino]methyl]-3-fluorophenol;ethane
PubChem CID143170289
Molecular FormulaC26H43FN2O
Molecular Weight418.64 g/mol
Exact Mass418.34
IUPAC Namebutane;2-[[2-(dimethylamino)ethyl-[(3-ethylphenyl)methyl]amino]methyl]-3-fluorophenol;ethane
SMILESCC.CCCC.CCc1cccc(CN(CCN(C)C)Cc2c(O)cccc2F)c1
InChIInChI=1S/C20H27FN2O.C4H10.C2H6/c1-4-16-7-5-8-17(13-16)14-23(12-11-22(2)3)15-18-19(21)9-6-10-20(18)24;1-3-4-2;1-2/h5-10,13,24H,4,11-12,14-15H2,1-3H3;3-4H2,1-2H3;1-2H3
InChIKeyRTBSKUKJJWMBEH-UHFFFAOYSA-N
XLogP6.49
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.64
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

N'-benzyl-N'-[(3-ethylphenyl)methyl]-N,N-dimethylethane-1,2-diamine;butane;ethane
CID 143170387
ethane;N'-[(3-ethylphenyl)methyl]-N'-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-N,N-dimethylethane-1,2-diamine;2-methylpropane
CID 143169679
N'-[(2,6-dichlorophenyl)methyl]-N'-[(3-ethylphenyl)methyl]-N,N-dimethylethane-1,2-diamine
CID 70827284
N'-[(3-ethylphenyl)methyl]-N,N-dimethyl-N'-(2-phenylethyl)ethane-1,2-diamine
CID 70827105
N'-[(3-ethylphenyl)methyl]-N,N-dimethyl-N'-(thiophen-2-ylmethyl)ethane-1,2-diamine
CID 70827126
N'-[(2-amino-6-fluorophenyl)methyl]-N,N-dimethyl-N'-propylethane-1,2-diamine
CID 63331189
N'-(cyclohexen-1-ylmethyl)-N'-[(3-ethylphenyl)methyl]-N,N-dimethylethane-1,2-diamine;ethane
CID 143169947
2-[[2-(dimethylamino)ethyl-[(3-ethylphenyl)methyl]amino]methyl]benzonitrile;ethane
CID 143170148
N'-[(4-fluorophenyl)methyl]-N,N-dimethyl-N'-[[3-(2-methylpropyl)phenyl]methyl]ethane-1,2-diamine
CID 58598136
2-(3-ethylphenyl)-N,N-dimethylethanamine
CID 68500116
N'-[(2-ethylphenyl)methyl]-N,N-dimethyl-N'-[(3-methylphenyl)methyl]ethane-1,2-diamine
CID 70827104
3-[[(2,6-difluorophenyl)methyl-ethylamino]methyl]aniline
CID 115776980

Frequently Asked Questions

What is the IUPAC name of butane;2-[[2-(dimethylamino)ethyl-[(3-ethylphenyl)methyl]amino]methyl]-3-fluorophenol;ethane?
The IUPAC name of butane;2-[[2-(dimethylamino)ethyl-[(3-ethylphenyl)methyl]amino]methyl]-3-fluorophenol;ethane (CID 143170289) is butane;2-[[2-(dimethylamino)ethyl-[(3-ethylphenyl)methyl]amino]methyl]-3-fluorophenol;ethane.
What is the SMILES notation for butane;2-[[2-(dimethylamino)ethyl-[(3-ethylphenyl)methyl]amino]methyl]-3-fluorophenol;ethane?
The canonical SMILES for butane;2-[[2-(dimethylamino)ethyl-[(3-ethylphenyl)methyl]amino]methyl]-3-fluorophenol;ethane is CC.CCCC.CCc1cccc(CN(CCN(C)C)Cc2c(O)cccc2F)c1.
What is the InChIKey of butane;2-[[2-(dimethylamino)ethyl-[(3-ethylphenyl)methyl]amino]methyl]-3-fluorophenol;ethane?
The InChIKey is RTBSKUKJJWMBEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN2O.C4H10.C2H6/c1-4-16-7-5-8-17(13-16)14-23(12-11-22(2)3)15-18-19(21)9-6-10-20(18)24;1-3-4-2;1-2/h5-10,13,24H,4,11-12,14-15H2,1-3H3;3-4H2,1-2H3;1-2H3.
What are the key properties of butane;2-[[2-(dimethylamino)ethyl-[(3-ethylphenyl)methyl]amino]methyl]-3-fluorophenol;ethane?
butane;2-[[2-(dimethylamino)ethyl-[(3-ethylphenyl)methyl]amino]methyl]-3-fluorophenol;ethane has a molecular weight of 418.64 g/mol, XLogP of 6.49, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butane;2-[[2-(dimethylamino)ethyl-[(3-ethylphenyl)methyl]amino]methyl]-3-fluorophenol;ethane is sourced from PubChem (CID 143170289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).