2-[4-[(tert-butylamino)methyl]-2-chloro-N-(2,2-difluoroethyl)anilino]ethanol

C15H23ClF2N2O — CID 107481469

IUPAC2-[4-[(tert-butylamino)methyl]-2-chloro-N-(2,2-difluoroethyl)anilino]ethanol
SMILESCC(C)(C)NCc1ccc(N(CCO)CC(F)F)c(Cl)c1
InChIInChI=1S/C15H23ClF2N2O/c1-15(2,3)19-9-11-4-5-13(12(16)8-11)20(6-7-21)10-14(17)18/h4-5,8,14,19,21H,6-7,9-10H2,1-3H3
InChIKeyQIXHTGZGKJXEDW-UHFFFAOYSA-N
MW320.81 g/mol
LogP3.29
Rot. Bonds7

About 2-[4-[(tert-butylamino)methyl]-2-chloro-N-(2,2-difluoroethyl)anilino]ethanol

2-[4-[(tert-butylamino)methyl]-2-chloro-N-(2,2-difluoroethyl)anilino]ethanol (PubChem CID 107481469) has the molecular formula C15H23ClF2N2O and a molecular weight of 320.81 g/mol. Its IUPAC name is 2-[4-[(tert-butylamino)methyl]-2-chloro-N-(2,2-difluoroethyl)anilino]ethanol.

Molecular Properties

Compound Name2-[4-[(tert-butylamino)methyl]-2-chloro-N-(2,2-difluoroethyl)anilino]ethanol
PubChem CID107481469
Molecular FormulaC15H23ClF2N2O
Molecular Weight320.81 g/mol
Exact Mass320.15
IUPAC Name2-[4-[(tert-butylamino)methyl]-2-chloro-N-(2,2-difluoroethyl)anilino]ethanol
SMILESCC(C)(C)NCc1ccc(N(CCO)CC(F)F)c(Cl)c1
InChIInChI=1S/C15H23ClF2N2O/c1-15(2,3)19-9-11-4-5-13(12(16)8-11)20(6-7-21)10-14(17)18/h4-5,8,14,19,21H,6-7,9-10H2,1-3H3
InChIKeyQIXHTGZGKJXEDW-UHFFFAOYSA-N
XLogP3.29
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.81
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(tert-butylamino)methyl]-N-(2,2-difluoroethyl)anilino]ethanol
CID 107481467
2-[4-(1-aminoethyl)-2-chloro-N-(2,2-difluoroethyl)anilino]ethanol
CID 107480561
4-[(tert-butylamino)methyl]-2-chloro-N-(3,3-dimethylbutan-2-yl)-N-methylaniline
CID 81143688
N-butyl-4-[(tert-butylamino)methyl]-2-chloro-N-methylaniline
CID 81149131
2-[2-chloro-4-(propylaminomethyl)-N-(2,2,2-trifluoroethyl)anilino]ethanol
CID 107481491
4-[(tert-butylamino)methyl]-2-chloro-N-cyclopropyl-N-(2-methylpropyl)aniline
CID 81143671
2-[4-[(tert-butylamino)methyl]-2-chlorophenoxy]ethanol
CID 55219524
N-[(3-chloro-4-methylphenyl)methyl]-2-methylpropan-2-amine
CID 63195230
2-[N-(2,2-difluoroethyl)-4-(methylaminomethyl)anilino]ethanol
CID 107481444
4-[(tert-butylamino)methyl]-2-chloro-N-cyclopropyl-N-(2-methoxyethyl)aniline
CID 81148121
4-[(tert-butylamino)methyl]-2-fluoro-N,N-dipropylaniline
CID 63551322
[4-[bis(3-methylbutyl)amino]-3-chlorophenyl]methanol
CID 107870425

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(tert-butylamino)methyl]-2-chloro-N-(2,2-difluoroethyl)anilino]ethanol?
The IUPAC name of 2-[4-[(tert-butylamino)methyl]-2-chloro-N-(2,2-difluoroethyl)anilino]ethanol (CID 107481469) is 2-[4-[(tert-butylamino)methyl]-2-chloro-N-(2,2-difluoroethyl)anilino]ethanol.
What is the SMILES notation for 2-[4-[(tert-butylamino)methyl]-2-chloro-N-(2,2-difluoroethyl)anilino]ethanol?
The canonical SMILES for 2-[4-[(tert-butylamino)methyl]-2-chloro-N-(2,2-difluoroethyl)anilino]ethanol is CC(C)(C)NCc1ccc(N(CCO)CC(F)F)c(Cl)c1.
What is the InChIKey of 2-[4-[(tert-butylamino)methyl]-2-chloro-N-(2,2-difluoroethyl)anilino]ethanol?
The InChIKey is QIXHTGZGKJXEDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClF2N2O/c1-15(2,3)19-9-11-4-5-13(12(16)8-11)20(6-7-21)10-14(17)18/h4-5,8,14,19,21H,6-7,9-10H2,1-3H3.
What are the key properties of 2-[4-[(tert-butylamino)methyl]-2-chloro-N-(2,2-difluoroethyl)anilino]ethanol?
2-[4-[(tert-butylamino)methyl]-2-chloro-N-(2,2-difluoroethyl)anilino]ethanol has a molecular weight of 320.81 g/mol, XLogP of 3.29, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(tert-butylamino)methyl]-2-chloro-N-(2,2-difluoroethyl)anilino]ethanol is sourced from PubChem (CID 107481469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).