2-[[5-[(tert-butylamino)methyl]-2-fluorophenyl]methyl-prop-2-enylamino]ethanol

C17H27FN2O — CID 107455662

IUPAC2-[[5-[(tert-butylamino)methyl]-2-fluorophenyl]methyl-prop-2-enylamino]ethanol
SMILESC=CCN(CCO)Cc1cc(CNC(C)(C)C)ccc1F
InChIInChI=1S/C17H27FN2O/c1-5-8-20(9-10-21)13-15-11-14(6-7-16(15)18)12-19-17(2,3)4/h5-7,11,19,21H,1,8-10,12-13H2,2-4H3
InChIKeyVPCMHNKRLWHKAM-UHFFFAOYSA-N
MW294.41 g/mol
LogP2.69
Rot. Bonds8

About 2-[[5-[(tert-butylamino)methyl]-2-fluorophenyl]methyl-prop-2-enylamino]ethanol

2-[[5-[(tert-butylamino)methyl]-2-fluorophenyl]methyl-prop-2-enylamino]ethanol (PubChem CID 107455662) has the molecular formula C17H27FN2O and a molecular weight of 294.41 g/mol. Its IUPAC name is 2-[[5-[(tert-butylamino)methyl]-2-fluorophenyl]methyl-prop-2-enylamino]ethanol.

Molecular Properties

Compound Name2-[[5-[(tert-butylamino)methyl]-2-fluorophenyl]methyl-prop-2-enylamino]ethanol
PubChem CID107455662
Molecular FormulaC17H27FN2O
Molecular Weight294.41 g/mol
Exact Mass294.21
IUPAC Name2-[[5-[(tert-butylamino)methyl]-2-fluorophenyl]methyl-prop-2-enylamino]ethanol
SMILESC=CCN(CCO)Cc1cc(CNC(C)(C)C)ccc1F
InChIInChI=1S/C17H27FN2O/c1-5-8-20(9-10-21)13-15-11-14(6-7-16(15)18)12-19-17(2,3)4/h5-7,11,19,21H,1,8-10,12-13H2,2-4H3
InChIKeyVPCMHNKRLWHKAM-UHFFFAOYSA-N
XLogP2.69
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.41
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Benzylethanolamine
CID 4348
2-((1-Phenylethyl)amino)ethan-1-ol
CID 14909
3-(Benzylamino)-1,1,1-trifluoropropan-2-ol
CID 3787794
2-(Benzylamino)propan-1-ol
CID 138873
(R)-2-(benzylamino)butan-1-ol
CID 927306
2-[(2-Fluorophenyl)methyl-(2-hydroxyethyl)amino]ethanol
CID 783973
2-((1-Methyl-2-(3-(trifluoromethyl)phenyl)ethyl)amino)ethanol
CID 35748
1,3-Bis(((3-(aminomethyl)phenyl)methyl)amino)propan-2-ol
CID 3021167
N-Benzyl-L-alaninol
CID 5356540
1-(Benzylamino)propan-2-ol
CID 97731
(2S)-2-(benzylamino)butan-1-ol
CID 927305
2-{[(4-Fluorophenyl)methyl]amino}ethan-1-ol
CID 3614545

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(tert-butylamino)methyl]-2-fluorophenyl]methyl-prop-2-enylamino]ethanol?
The IUPAC name of 2-[[5-[(tert-butylamino)methyl]-2-fluorophenyl]methyl-prop-2-enylamino]ethanol (CID 107455662) is 2-[[5-[(tert-butylamino)methyl]-2-fluorophenyl]methyl-prop-2-enylamino]ethanol.
What is the SMILES notation for 2-[[5-[(tert-butylamino)methyl]-2-fluorophenyl]methyl-prop-2-enylamino]ethanol?
The canonical SMILES for 2-[[5-[(tert-butylamino)methyl]-2-fluorophenyl]methyl-prop-2-enylamino]ethanol is C=CCN(CCO)Cc1cc(CNC(C)(C)C)ccc1F.
What is the InChIKey of 2-[[5-[(tert-butylamino)methyl]-2-fluorophenyl]methyl-prop-2-enylamino]ethanol?
The InChIKey is VPCMHNKRLWHKAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27FN2O/c1-5-8-20(9-10-21)13-15-11-14(6-7-16(15)18)12-19-17(2,3)4/h5-7,11,19,21H,1,8-10,12-13H2,2-4H3.
What are the key properties of 2-[[5-[(tert-butylamino)methyl]-2-fluorophenyl]methyl-prop-2-enylamino]ethanol?
2-[[5-[(tert-butylamino)methyl]-2-fluorophenyl]methyl-prop-2-enylamino]ethanol has a molecular weight of 294.41 g/mol, XLogP of 2.69, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(tert-butylamino)methyl]-2-fluorophenyl]methyl-prop-2-enylamino]ethanol is sourced from PubChem (CID 107455662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).