2-[(1-tert-butylpyrazol-4-yl)methylamino]-1-(2,4-dichlorophenyl)ethanol

C16H21Cl2N3O — CID 111114869

IUPAC2-[(1-tert-butylpyrazol-4-yl)methylamino]-1-(2,4-dichlorophenyl)ethanol
SMILESCC(C)(C)n1cc(CNCC(O)c2ccc(Cl)cc2Cl)cn1
InChIInChI=1S/C16H21Cl2N3O/c1-16(2,3)21-10-11(8-20-21)7-19-9-15(22)13-5-4-12(17)6-14(13)18/h4-6,8,10,15,19,22H,7,9H2,1-3H3
InChIKeyHVGAGOZGDHQFIB-UHFFFAOYSA-N
MW342.27 g/mol
LogP3.77
Rot. Bonds5

About 2-[(1-tert-butylpyrazol-4-yl)methylamino]-1-(2,4-dichlorophenyl)ethanol

2-[(1-tert-butylpyrazol-4-yl)methylamino]-1-(2,4-dichlorophenyl)ethanol (PubChem CID 111114869) has the molecular formula C16H21Cl2N3O and a molecular weight of 342.27 g/mol. Its IUPAC name is 2-[(1-tert-butylpyrazol-4-yl)methylamino]-1-(2,4-dichlorophenyl)ethanol.

Molecular Properties

Compound Name2-[(1-tert-butylpyrazol-4-yl)methylamino]-1-(2,4-dichlorophenyl)ethanol
PubChem CID111114869
Molecular FormulaC16H21Cl2N3O
Molecular Weight342.27 g/mol
Exact Mass341.11
IUPAC Name2-[(1-tert-butylpyrazol-4-yl)methylamino]-1-(2,4-dichlorophenyl)ethanol
SMILESCC(C)(C)n1cc(CNCC(O)c2ccc(Cl)cc2Cl)cn1
InChIInChI=1S/C16H21Cl2N3O/c1-16(2,3)21-10-11(8-20-21)7-19-9-15(22)13-5-4-12(17)6-14(13)18/h4-6,8,10,15,19,22H,7,9H2,1-3H3
InChIKeyHVGAGOZGDHQFIB-UHFFFAOYSA-N
XLogP3.77
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.27
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,4-dichlorophenyl)-2-(pyridin-4-ylmethylamino)ethanol
CID 111114875
N-[(1-tert-butylpyrazol-4-yl)methyl]-4-chloroaniline
CID 43762334
N-[(1-tert-butylpyrazol-4-yl)methyl]-2-phenylpropan-1-amine
CID 43769158
4-[(1-tert-butylpyrazol-4-yl)methylamino]-2,6-dichlorophenol
CID 107679293
1-(2,4-dichlorophenyl)-2-(1H-pyrazol-5-ylmethylamino)ethanol
CID 111114881
N-[(1-tert-butylpyrazol-4-yl)methyl]-1-(4-chlorophenyl)propan-2-amine
CID 43779764
1-(2,4-dichlorophenyl)-2-[(4-methyl-1,3-thiazol-2-yl)methylamino]ethanol
CID 111424572
N-[(1-tert-butylpyrazol-4-yl)methyl]-2,5-difluoroaniline
CID 43759683
6-[(1-tert-butylpyrazol-4-yl)methylamino]hexan-1-ol
CID 103924056
1-(2,4-dichlorophenyl)-2-[2-(dimethylamino)ethylamino]ethanol
CID 82313283
1-(2,4-dichlorophenyl)-2-[[5-(hydroxymethyl)furan-2-yl]methylamino]ethanol
CID 111466747
3-[[2-(2,4-dichlorophenyl)-2-hydroxyethyl]amino]propan-1-ol
CID 82313271

Frequently Asked Questions

What is the IUPAC name of 2-[(1-tert-butylpyrazol-4-yl)methylamino]-1-(2,4-dichlorophenyl)ethanol?
The IUPAC name of 2-[(1-tert-butylpyrazol-4-yl)methylamino]-1-(2,4-dichlorophenyl)ethanol (CID 111114869) is 2-[(1-tert-butylpyrazol-4-yl)methylamino]-1-(2,4-dichlorophenyl)ethanol.
What is the SMILES notation for 2-[(1-tert-butylpyrazol-4-yl)methylamino]-1-(2,4-dichlorophenyl)ethanol?
The canonical SMILES for 2-[(1-tert-butylpyrazol-4-yl)methylamino]-1-(2,4-dichlorophenyl)ethanol is CC(C)(C)n1cc(CNCC(O)c2ccc(Cl)cc2Cl)cn1.
What is the InChIKey of 2-[(1-tert-butylpyrazol-4-yl)methylamino]-1-(2,4-dichlorophenyl)ethanol?
The InChIKey is HVGAGOZGDHQFIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21Cl2N3O/c1-16(2,3)21-10-11(8-20-21)7-19-9-15(22)13-5-4-12(17)6-14(13)18/h4-6,8,10,15,19,22H,7,9H2,1-3H3.
What are the key properties of 2-[(1-tert-butylpyrazol-4-yl)methylamino]-1-(2,4-dichlorophenyl)ethanol?
2-[(1-tert-butylpyrazol-4-yl)methylamino]-1-(2,4-dichlorophenyl)ethanol has a molecular weight of 342.27 g/mol, XLogP of 3.77, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-tert-butylpyrazol-4-yl)methylamino]-1-(2,4-dichlorophenyl)ethanol is sourced from PubChem (CID 111114869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).