N-benzyl-N-methyl-4-(1-methylpyrazol-4-yl)aniline;octane

C26H37N3 — CID 145105907

IUPACN-benzyl-N-methyl-4-(1-methylpyrazol-4-yl)aniline;octane
SMILESCCCCCCCC.CN(Cc1ccccc1)c1ccc(-c2cnn(C)c2)cc1
InChIInChI=1S/C18H19N3.C8H18/c1-20(13-15-6-4-3-5-7-15)18-10-8-16(9-11-18)17-12-19-21(2)14-17;1-3-5-7-8-6-4-2/h3-12,14H,13H2,1-2H3;3-8H2,1-2H3
InChIKeyLIFANQVCCUIDQG-UHFFFAOYSA-N
MW391.60 g/mol
LogP7.09
Rot. Bonds9

About N-benzyl-N-methyl-4-(1-methylpyrazol-4-yl)aniline;octane

N-benzyl-N-methyl-4-(1-methylpyrazol-4-yl)aniline;octane (PubChem CID 145105907) has the molecular formula C26H37N3 and a molecular weight of 391.60 g/mol. Its IUPAC name is N-benzyl-N-methyl-4-(1-methylpyrazol-4-yl)aniline;octane.

Molecular Properties

Compound NameN-benzyl-N-methyl-4-(1-methylpyrazol-4-yl)aniline;octane
PubChem CID145105907
Molecular FormulaC26H37N3
Molecular Weight391.60 g/mol
Exact Mass391.30
IUPAC NameN-benzyl-N-methyl-4-(1-methylpyrazol-4-yl)aniline;octane
SMILESCCCCCCCC.CN(Cc1ccccc1)c1ccc(-c2cnn(C)c2)cc1
InChIInChI=1S/C18H19N3.C8H18/c1-20(13-15-6-4-3-5-7-15)18-10-8-16(9-11-18)17-12-19-21(2)14-17;1-3-5-7-8-6-4-2/h3-12,14H,13H2,1-2H3;3-8H2,1-2H3
InChIKeyLIFANQVCCUIDQG-UHFFFAOYSA-N
XLogP7.09
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.60
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-N-methyl-4-phenylaniline
CID 23459365
1-methyl-4-(4-phenylphenyl)pyrazole
CID 135064285
N-benzyl-N-methyl-4-pyridin-4-ylaniline
CID 23466191
N-(2-aminoethyl)-N-benzyl-4-(1-methylpyrazol-4-yl)benzamide
CID 167894254
3-benzyl-1-heptyl-1-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]urea
CID 175622040
N-benzyl-N-methyl-4-[[4-(pentyldiazenyl)phenyl]diazenyl]aniline
CID 87500130
N-heptyl-N-methylaniline
CID 54015540
3-[4-ethenyl-3-(1-methylpyrazol-4-yl)phenyl]-N,N-dimethylpropan-1-amine;heptane
CID 145090700
4-[4-(1-methylpyrazol-4-yl)-N-[4-(1-methylpyrazol-4-yl)phenyl]anilino]benzaldehyde
CID 155899056
N-dodecyl-N-methylaniline;hydrochloride
CID 23333551
N-methyl-N-[(3-methylimidazol-4-yl)methyl]-4-phenylaniline
CID 166206214
N,N-dibenzyl-1-phenylmethanamine;hexane
CID 174855522

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-methyl-4-(1-methylpyrazol-4-yl)aniline;octane?
The IUPAC name of N-benzyl-N-methyl-4-(1-methylpyrazol-4-yl)aniline;octane (CID 145105907) is N-benzyl-N-methyl-4-(1-methylpyrazol-4-yl)aniline;octane.
What is the SMILES notation for N-benzyl-N-methyl-4-(1-methylpyrazol-4-yl)aniline;octane?
The canonical SMILES for N-benzyl-N-methyl-4-(1-methylpyrazol-4-yl)aniline;octane is CCCCCCCC.CN(Cc1ccccc1)c1ccc(-c2cnn(C)c2)cc1.
What is the InChIKey of N-benzyl-N-methyl-4-(1-methylpyrazol-4-yl)aniline;octane?
The InChIKey is LIFANQVCCUIDQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3.C8H18/c1-20(13-15-6-4-3-5-7-15)18-10-8-16(9-11-18)17-12-19-21(2)14-17;1-3-5-7-8-6-4-2/h3-12,14H,13H2,1-2H3;3-8H2,1-2H3.
What are the key properties of N-benzyl-N-methyl-4-(1-methylpyrazol-4-yl)aniline;octane?
N-benzyl-N-methyl-4-(1-methylpyrazol-4-yl)aniline;octane has a molecular weight of 391.60 g/mol, XLogP of 7.09, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-methyl-4-(1-methylpyrazol-4-yl)aniline;octane is sourced from PubChem (CID 145105907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).