4-[(2-methoxyphenyl)methyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-6-(trichloromethyl)-1,3,5-triazin-2-amine

C19H24Cl3N5O — CID 134261301

IUPAC4-[(2-methoxyphenyl)methyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-6-(trichloromethyl)-1,3,5-triazin-2-amine
SMILESCOc1ccccc1Cc1nc(NCCC2CCCN2C)nc(C(Cl)(Cl)Cl)n1
InChIInChI=1S/C19H24Cl3N5O/c1-27-11-5-7-14(27)9-10-23-18-25-16(24-17(26-18)19(20,21)22)12-13-6-3-4-8-15(13)28-2/h3-4,6,8,14H,5,7,9-12H2,1-2H3,(H,23,24,25,26)
InChIKeyVFXDDEUWIJYZAY-UHFFFAOYSA-N
MW444.79 g/mol
LogP4.19
Rot. Bonds7

About 4-[(2-methoxyphenyl)methyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-6-(trichloromethyl)-1,3,5-triazin-2-amine

4-[(2-methoxyphenyl)methyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-6-(trichloromethyl)-1,3,5-triazin-2-amine (PubChem CID 134261301) has the molecular formula C19H24Cl3N5O and a molecular weight of 444.79 g/mol. Its IUPAC name is 4-[(2-methoxyphenyl)methyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-6-(trichloromethyl)-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-[(2-methoxyphenyl)methyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-6-(trichloromethyl)-1,3,5-triazin-2-amine
PubChem CID134261301
Molecular FormulaC19H24Cl3N5O
Molecular Weight444.79 g/mol
Exact Mass443.10
IUPAC Name4-[(2-methoxyphenyl)methyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-6-(trichloromethyl)-1,3,5-triazin-2-amine
SMILESCOc1ccccc1Cc1nc(NCCC2CCCN2C)nc(C(Cl)(Cl)Cl)n1
InChIInChI=1S/C19H24Cl3N5O/c1-27-11-5-7-14(27)9-10-23-18-25-16(24-17(26-18)19(20,21)22)12-13-6-3-4-8-15(13)28-2/h3-4,6,8,14H,5,7,9-12H2,1-2H3,(H,23,24,25,26)
InChIKeyVFXDDEUWIJYZAY-UHFFFAOYSA-N
XLogP4.19
TPSA63.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.79
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[(2-methoxyphenyl)methyl]-N-(1-methylpiperidin-4-yl)-6-(trichloromethyl)-1,3,5-triazin-2-amine
CID 118250600
N-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-phenyl-6-(trichloromethyl)-1,3,5-triazin-2-amine
CID 85472538
4-(4-chlorophenyl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-6-(trichloromethyl)-1,3,5-triazin-2-amine
CID 118250285
N-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-(trichloromethyl)pyrimidin-2-amine
CID 558432
4-[(2-methoxyphenyl)methyl]-1-[2-(1-methylpyrrolidin-2-yl)ethyl]-2-(trichloromethyl)-2H-1,3,5-triazine
CID 118250398
2-[2-[2-[2-(2-methoxyphenyl)ethyl]phenoxy]ethyl]-1-methylpyrrolidine
CID 10499737
2-N-(2-methoxyphenyl)-4-N-(2-pyrrolidin-1-ylethyl)-6-(trichloromethyl)-1,3,5-triazine-2,4-diamine
CID 118250329
4-(4-chlorophenyl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-6-(trichloromethyl)pyrimidin-2-amine
CID 558705
2-methoxy-N-[(1-methylpyrrolidin-2-yl)methyl]aniline
CID 83950521
N-[2-(1-methylpyrrolidin-2-yl)ethyl]pyridin-2-amine
CID 141285669
N-[[2-[2-(1-methylpiperidin-2-yl)ethoxy]phenyl]methyl]cyclopropanamine
CID 107911041
(1R)-1-(3-methoxyphenyl)-N-[2-(1-methylpiperidin-2-yl)ethyl]ethanamine
CID 81373836

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methoxyphenyl)methyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-6-(trichloromethyl)-1,3,5-triazin-2-amine?
The IUPAC name of 4-[(2-methoxyphenyl)methyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-6-(trichloromethyl)-1,3,5-triazin-2-amine (CID 134261301) is 4-[(2-methoxyphenyl)methyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-6-(trichloromethyl)-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-[(2-methoxyphenyl)methyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-6-(trichloromethyl)-1,3,5-triazin-2-amine?
The canonical SMILES for 4-[(2-methoxyphenyl)methyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-6-(trichloromethyl)-1,3,5-triazin-2-amine is COc1ccccc1Cc1nc(NCCC2CCCN2C)nc(C(Cl)(Cl)Cl)n1.
What is the InChIKey of 4-[(2-methoxyphenyl)methyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-6-(trichloromethyl)-1,3,5-triazin-2-amine?
The InChIKey is VFXDDEUWIJYZAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24Cl3N5O/c1-27-11-5-7-14(27)9-10-23-18-25-16(24-17(26-18)19(20,21)22)12-13-6-3-4-8-15(13)28-2/h3-4,6,8,14H,5,7,9-12H2,1-2H3,(H,23,24,25,26).
What are the key properties of 4-[(2-methoxyphenyl)methyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-6-(trichloromethyl)-1,3,5-triazin-2-amine?
4-[(2-methoxyphenyl)methyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-6-(trichloromethyl)-1,3,5-triazin-2-amine has a molecular weight of 444.79 g/mol, XLogP of 4.19, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methoxyphenyl)methyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-6-(trichloromethyl)-1,3,5-triazin-2-amine is sourced from PubChem (CID 134261301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).