(2S)-N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-2-methoxy-2-phenylethanamine

C17H25N3O — CID 95580794

IUPAC(2S)-N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-2-methoxy-2-phenylethanamine
SMILESCO[C@H](CNCc1cn[nH]c1C(C)(C)C)c1ccccc1
InChIInChI=1S/C17H25N3O/c1-17(2,3)16-14(11-19-20-16)10-18-12-15(21-4)13-8-6-5-7-9-13/h5-9,11,15,18H,10,12H2,1-4H3,(H,19,20)/t15-/m1/s1
InChIKeyBKTPLDZMMNGPBU-OAHLLOKOSA-N
MW287.41 g/mol
LogP3.18
Rot. Bonds6

About (2S)-N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-2-methoxy-2-phenylethanamine

(2S)-N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-2-methoxy-2-phenylethanamine (PubChem CID 95580794) has the molecular formula C17H25N3O and a molecular weight of 287.41 g/mol. Its IUPAC name is (2S)-N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-2-methoxy-2-phenylethanamine.

Molecular Properties

Compound Name(2S)-N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-2-methoxy-2-phenylethanamine
PubChem CID95580794
Molecular FormulaC17H25N3O
Molecular Weight287.41 g/mol
Exact Mass287.20
IUPAC Name(2S)-N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-2-methoxy-2-phenylethanamine
SMILESCO[C@H](CNCc1cn[nH]c1C(C)(C)C)c1ccccc1
InChIInChI=1S/C17H25N3O/c1-17(2,3)16-14(11-19-20-16)10-18-12-15(21-4)13-8-6-5-7-9-13/h5-9,11,15,18H,10,12H2,1-4H3,(H,19,20)/t15-/m1/s1
InChIKeyBKTPLDZMMNGPBU-OAHLLOKOSA-N
XLogP3.18
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-2-methoxy-2-phenylethanamine with MolForge

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Related Compounds

1-[(5-tert-butyl-1H-pyrazol-4-yl)methylamino]-3-(1-phenylethoxy)propan-2-ol
CID 47625050
(1S)-2-[(5-tert-butyl-1H-pyrazol-4-yl)methylamino]-1-(2-methoxyphenyl)ethanol
CID 95579607
(1R)-2-[(5-tert-butyl-1H-pyrazol-4-yl)methylamino]-1-(2-methoxyphenyl)ethanol
CID 95579606
2-[(5-tert-butyl-1H-pyrazol-4-yl)methylamino]-1-(4-methoxyphenyl)ethanol
CID 86808519
N-benzyl-2-methoxy-2-phenylethanamine
CID 55038164
2-[(5-tert-butyl-1H-pyrazol-4-yl)methylamino]-1-(2-chlorophenyl)ethanol
CID 111448944
2-[(5-tert-butyl-1H-pyrazol-4-yl)methylamino]-1-(3-propan-2-yloxyphenyl)ethanol
CID 111423546
[2-[[(5-tert-butyl-1H-pyrazol-4-yl)methylamino]methyl]phenyl]methanol
CID 47626527
N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-2-methoxyaniline
CID 68723027
N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]propan-1-amine
CID 112732597
2-[2-[[(5-tert-butyl-1H-pyrazol-4-yl)methylamino]methyl]phenoxy]ethanol
CID 111457794
N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-2-methyl-3-pyrazol-1-ylpropan-1-amine;hydrochloride
CID 86808831

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-2-methoxy-2-phenylethanamine?
The IUPAC name of (2S)-N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-2-methoxy-2-phenylethanamine (CID 95580794) is (2S)-N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-2-methoxy-2-phenylethanamine.
What is the SMILES notation for (2S)-N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-2-methoxy-2-phenylethanamine?
The canonical SMILES for (2S)-N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-2-methoxy-2-phenylethanamine is CO[C@H](CNCc1cn[nH]c1C(C)(C)C)c1ccccc1.
What is the InChIKey of (2S)-N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-2-methoxy-2-phenylethanamine?
The InChIKey is BKTPLDZMMNGPBU-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H25N3O/c1-17(2,3)16-14(11-19-20-16)10-18-12-15(21-4)13-8-6-5-7-9-13/h5-9,11,15,18H,10,12H2,1-4H3,(H,19,20)/t15-/m1/s1.
What are the key properties of (2S)-N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-2-methoxy-2-phenylethanamine?
(2S)-N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-2-methoxy-2-phenylethanamine has a molecular weight of 287.41 g/mol, XLogP of 3.18, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]-2-methoxy-2-phenylethanamine is sourced from PubChem (CID 95580794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).