N-[(1-ethenylpyrazol-4-yl)methyl]-2-(2-methylpropoxy)aniline

C16H21N3O — CID 106936522

IUPACN-[(1-ethenylpyrazol-4-yl)methyl]-2-(2-methylpropoxy)aniline
SMILESC=Cn1cc(CNc2ccccc2OCC(C)C)cn1
InChIInChI=1S/C16H21N3O/c1-4-19-11-14(10-18-19)9-17-15-7-5-6-8-16(15)20-12-13(2)3/h4-8,10-11,13,17H,1,9,12H2,2-3H3
InChIKeyNBCBOIXLSVJDAP-UHFFFAOYSA-N
MW271.36 g/mol
LogP3.63
Rot. Bonds7

About N-[(1-ethenylpyrazol-4-yl)methyl]-2-(2-methylpropoxy)aniline

N-[(1-ethenylpyrazol-4-yl)methyl]-2-(2-methylpropoxy)aniline (PubChem CID 106936522) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is N-[(1-ethenylpyrazol-4-yl)methyl]-2-(2-methylpropoxy)aniline.

Molecular Properties

Compound NameN-[(1-ethenylpyrazol-4-yl)methyl]-2-(2-methylpropoxy)aniline
PubChem CID106936522
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC NameN-[(1-ethenylpyrazol-4-yl)methyl]-2-(2-methylpropoxy)aniline
SMILESC=Cn1cc(CNc2ccccc2OCC(C)C)cn1
InChIInChI=1S/C16H21N3O/c1-4-19-11-14(10-18-19)9-17-15-7-5-6-8-16(15)20-12-13(2)3/h4-8,10-11,13,17H,1,9,12H2,2-3H3
InChIKeyNBCBOIXLSVJDAP-UHFFFAOYSA-N
XLogP3.63
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1-ethenylpyrazol-4-yl)methyl]-2-ethoxyaniline
CID 106935198
2-bromo-N-[(1-ethenylpyrazol-4-yl)methyl]aniline
CID 106935327
N-[(1-ethenylpyrazol-4-yl)methyl]-2-methylsulfonylaniline
CID 106936174
2-(2-methylpropoxy)-N-(pyridin-3-ylmethyl)aniline
CID 54864920
2-(2,2-difluoroethoxy)-N-[(1-methylpyrazol-4-yl)methyl]aniline
CID 71917733
N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-(2-methylpropoxy)aniline
CID 79579422
N-[(1-ethenylpyrazol-4-yl)methyl]-2-methoxy-5-methylaniline
CID 106935285
2-(2-methylpropoxy)-N-(pyridin-2-ylmethyl)aniline
CID 54864900
N-[(3-ethylimidazol-4-yl)methyl]-2-(2-methylpropoxy)aniline
CID 66135063
N-[(2-ethylphenyl)methyl]-2-(2-methylpropoxy)aniline
CID 63453225
2-ethoxy-N-[[4-(2-methylpropoxy)phenyl]methyl]aniline
CID 54798124
N-[(1-ethenylpyrazol-4-yl)methyl]-4-methoxyaniline
CID 106935387

Frequently Asked Questions

What is the IUPAC name of N-[(1-ethenylpyrazol-4-yl)methyl]-2-(2-methylpropoxy)aniline?
The IUPAC name of N-[(1-ethenylpyrazol-4-yl)methyl]-2-(2-methylpropoxy)aniline (CID 106936522) is N-[(1-ethenylpyrazol-4-yl)methyl]-2-(2-methylpropoxy)aniline.
What is the SMILES notation for N-[(1-ethenylpyrazol-4-yl)methyl]-2-(2-methylpropoxy)aniline?
The canonical SMILES for N-[(1-ethenylpyrazol-4-yl)methyl]-2-(2-methylpropoxy)aniline is C=Cn1cc(CNc2ccccc2OCC(C)C)cn1.
What is the InChIKey of N-[(1-ethenylpyrazol-4-yl)methyl]-2-(2-methylpropoxy)aniline?
The InChIKey is NBCBOIXLSVJDAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O/c1-4-19-11-14(10-18-19)9-17-15-7-5-6-8-16(15)20-12-13(2)3/h4-8,10-11,13,17H,1,9,12H2,2-3H3.
What are the key properties of N-[(1-ethenylpyrazol-4-yl)methyl]-2-(2-methylpropoxy)aniline?
N-[(1-ethenylpyrazol-4-yl)methyl]-2-(2-methylpropoxy)aniline has a molecular weight of 271.36 g/mol, XLogP of 3.63, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethenylpyrazol-4-yl)methyl]-2-(2-methylpropoxy)aniline is sourced from PubChem (CID 106936522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).