N-[[3-fluoro-4-[(1-methylpyrazol-4-yl)methoxy]phenyl]methyl]-2-methylpropan-2-amine

C16H22FN3O — CID 107688660

IUPACN-[[3-fluoro-4-[(1-methylpyrazol-4-yl)methoxy]phenyl]methyl]-2-methylpropan-2-amine
SMILESCn1cc(COc2ccc(CNC(C)(C)C)cc2F)cn1
InChIInChI=1S/C16H22FN3O/c1-16(2,3)18-8-12-5-6-15(14(17)7-12)21-11-13-9-19-20(4)10-13/h5-7,9-10,18H,8,11H2,1-4H3
InChIKeyUSUAQQGRGIHSBH-UHFFFAOYSA-N
MW291.37 g/mol
LogP3.03
Rot. Bonds5

About N-[[3-fluoro-4-[(1-methylpyrazol-4-yl)methoxy]phenyl]methyl]-2-methylpropan-2-amine

N-[[3-fluoro-4-[(1-methylpyrazol-4-yl)methoxy]phenyl]methyl]-2-methylpropan-2-amine (PubChem CID 107688660) has the molecular formula C16H22FN3O and a molecular weight of 291.37 g/mol. Its IUPAC name is N-[[3-fluoro-4-[(1-methylpyrazol-4-yl)methoxy]phenyl]methyl]-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[[3-fluoro-4-[(1-methylpyrazol-4-yl)methoxy]phenyl]methyl]-2-methylpropan-2-amine
PubChem CID107688660
Molecular FormulaC16H22FN3O
Molecular Weight291.37 g/mol
Exact Mass291.17
IUPAC NameN-[[3-fluoro-4-[(1-methylpyrazol-4-yl)methoxy]phenyl]methyl]-2-methylpropan-2-amine
SMILESCn1cc(COc2ccc(CNC(C)(C)C)cc2F)cn1
InChIInChI=1S/C16H22FN3O/c1-16(2,3)18-8-12-5-6-15(14(17)7-12)21-11-13-9-19-20(4)10-13/h5-7,9-10,18H,8,11H2,1-4H3
InChIKeyUSUAQQGRGIHSBH-UHFFFAOYSA-N
XLogP3.03
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-N-[[4-[(1-methylpyrazol-4-yl)methoxy]phenyl]methyl]propan-2-amine
CID 63061350
N-[(3-fluoro-4-phenylmethoxyphenyl)methyl]-2-methylpropan-2-amine
CID 59768400
2-methyl-N-[[6-methyl-3-[(1-methylpyrazol-4-yl)methoxy]-2-pyridinyl]methyl]propan-2-amine
CID 79158953
1-[3-methoxy-4-[(1-methylpyrazol-4-yl)methoxy]phenyl]-N-methylmethanamine
CID 60881865
4-[4-[(tert-butylamino)methyl]-2-fluorophenoxy]-2-methylbutan-2-ol
CID 107688569
5-fluoro-2-[(1-methylpyrazol-4-yl)methoxy]aniline
CID 19627126
N-[[3-fluoro-4-(2-imidazol-1-ylethoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 107688455
N-[[4-[(Z)-2,3-dichloroprop-2-enoxy]-3-fluorophenyl]methyl]-2-methylpropan-2-amine
CID 107688427
2-methyl-N-[[3-[(1-methylpyrazol-4-yl)methylsulfanyl]phenyl]methyl]propan-2-amine
CID 66347148
N-[[4-(difluoromethoxy)-3-fluorophenyl]methyl]-2-methylpropan-2-amine
CID 103848215
N-[[3-fluoro-4-(3-methylbutoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 107688358
N-[[3-fluoro-4-[2-(trifluoromethoxy)ethoxy]phenyl]methyl]-2-methylpropan-2-amine
CID 107688368

Frequently Asked Questions

What is the IUPAC name of N-[[3-fluoro-4-[(1-methylpyrazol-4-yl)methoxy]phenyl]methyl]-2-methylpropan-2-amine?
The IUPAC name of N-[[3-fluoro-4-[(1-methylpyrazol-4-yl)methoxy]phenyl]methyl]-2-methylpropan-2-amine (CID 107688660) is N-[[3-fluoro-4-[(1-methylpyrazol-4-yl)methoxy]phenyl]methyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[[3-fluoro-4-[(1-methylpyrazol-4-yl)methoxy]phenyl]methyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[[3-fluoro-4-[(1-methylpyrazol-4-yl)methoxy]phenyl]methyl]-2-methylpropan-2-amine is Cn1cc(COc2ccc(CNC(C)(C)C)cc2F)cn1.
What is the InChIKey of N-[[3-fluoro-4-[(1-methylpyrazol-4-yl)methoxy]phenyl]methyl]-2-methylpropan-2-amine?
The InChIKey is USUAQQGRGIHSBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN3O/c1-16(2,3)18-8-12-5-6-15(14(17)7-12)21-11-13-9-19-20(4)10-13/h5-7,9-10,18H,8,11H2,1-4H3.
What are the key properties of N-[[3-fluoro-4-[(1-methylpyrazol-4-yl)methoxy]phenyl]methyl]-2-methylpropan-2-amine?
N-[[3-fluoro-4-[(1-methylpyrazol-4-yl)methoxy]phenyl]methyl]-2-methylpropan-2-amine has a molecular weight of 291.37 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-fluoro-4-[(1-methylpyrazol-4-yl)methoxy]phenyl]methyl]-2-methylpropan-2-amine is sourced from PubChem (CID 107688660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).