2-[(3-tert-butyl-1-methylpyrazol-4-yl)methylamino]-1-phenylethanol

C17H25N3O — CID 83075613

IUPAC2-[(3-tert-butyl-1-methylpyrazol-4-yl)methylamino]-1-phenylethanol
SMILESCn1cc(CNCC(O)c2ccccc2)c(C(C)(C)C)n1
InChIInChI=1S/C17H25N3O/c1-17(2,3)16-14(12-20(4)19-16)10-18-11-15(21)13-8-6-5-7-9-13/h5-9,12,15,18,21H,10-11H2,1-4H3
InChIKeyICMMXMFBEFSLKO-UHFFFAOYSA-N
MW287.41 g/mol
LogP2.54
Rot. Bonds5

About 2-[(3-tert-butyl-1-methylpyrazol-4-yl)methylamino]-1-phenylethanol

2-[(3-tert-butyl-1-methylpyrazol-4-yl)methylamino]-1-phenylethanol (PubChem CID 83075613) has the molecular formula C17H25N3O and a molecular weight of 287.41 g/mol. Its IUPAC name is 2-[(3-tert-butyl-1-methylpyrazol-4-yl)methylamino]-1-phenylethanol.

Molecular Properties

Compound Name2-[(3-tert-butyl-1-methylpyrazol-4-yl)methylamino]-1-phenylethanol
PubChem CID83075613
Molecular FormulaC17H25N3O
Molecular Weight287.41 g/mol
Exact Mass287.20
IUPAC Name2-[(3-tert-butyl-1-methylpyrazol-4-yl)methylamino]-1-phenylethanol
SMILESCn1cc(CNCC(O)c2ccccc2)c(C(C)(C)C)n1
InChIInChI=1S/C17H25N3O/c1-17(2,3)16-14(12-20(4)19-16)10-18-11-15(21)13-8-6-5-7-9-13/h5-9,12,15,18,21H,10-11H2,1-4H3
InChIKeyICMMXMFBEFSLKO-UHFFFAOYSA-N
XLogP2.54
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-1-phenylpropan-1-amine
CID 83090335
(3-tert-butyl-1-methylpyrazol-4-yl)-phenylmethanol
CID 83090018
3-[(3-tert-butyl-1-methylpyrazol-4-yl)methylamino]propan-1-ol
CID 83082881
3-[(3-tert-butyl-1-methylpyrazol-4-yl)methylamino]-2,2-dimethylpropan-1-ol
CID 83092687
(1R)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]-1-phenylethanol
CID 902475
N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-1-(4-chlorophenyl)methanamine
CID 83083511
N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-1-pyridin-3-ylmethanamine
CID 83082450
4-[(3-tert-butyl-1-methylpyrazol-4-yl)methylamino]phenol
CID 83089718
2-[(3-tert-butyl-1-methylpyrazol-4-yl)methylamino]-3-methylbutan-1-ol
CID 83088814
2-[(2,3-difluorophenyl)methylamino]-1-phenylethanol
CID 43425224
N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 83074884
(1R)-1-(3-bromophenyl)-N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]ethanamine
CID 83090492

Frequently Asked Questions

What is the IUPAC name of 2-[(3-tert-butyl-1-methylpyrazol-4-yl)methylamino]-1-phenylethanol?
The IUPAC name of 2-[(3-tert-butyl-1-methylpyrazol-4-yl)methylamino]-1-phenylethanol (CID 83075613) is 2-[(3-tert-butyl-1-methylpyrazol-4-yl)methylamino]-1-phenylethanol.
What is the SMILES notation for 2-[(3-tert-butyl-1-methylpyrazol-4-yl)methylamino]-1-phenylethanol?
The canonical SMILES for 2-[(3-tert-butyl-1-methylpyrazol-4-yl)methylamino]-1-phenylethanol is Cn1cc(CNCC(O)c2ccccc2)c(C(C)(C)C)n1.
What is the InChIKey of 2-[(3-tert-butyl-1-methylpyrazol-4-yl)methylamino]-1-phenylethanol?
The InChIKey is ICMMXMFBEFSLKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O/c1-17(2,3)16-14(12-20(4)19-16)10-18-11-15(21)13-8-6-5-7-9-13/h5-9,12,15,18,21H,10-11H2,1-4H3.
What are the key properties of 2-[(3-tert-butyl-1-methylpyrazol-4-yl)methylamino]-1-phenylethanol?
2-[(3-tert-butyl-1-methylpyrazol-4-yl)methylamino]-1-phenylethanol has a molecular weight of 287.41 g/mol, XLogP of 2.54, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-tert-butyl-1-methylpyrazol-4-yl)methylamino]-1-phenylethanol is sourced from PubChem (CID 83075613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).