4-methyl-2-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-6-[(2-methylsulfanylphenyl)iminomethyl]phenol

C24H27N3OS — CID 136717193

IUPAC4-methyl-2-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-6-[(2-methylsulfanylphenyl)iminomethyl]phenol
SMILESCSc1ccccc1/N=C/c1cc(C)cc(CN(C)CCc2ccccn2)c1O
InChIInChI=1S/C24H27N3OS/c1-18-14-19(16-26-22-9-4-5-10-23(22)29-3)24(28)20(15-18)17-27(2)13-11-21-8-6-7-12-25-21/h4-10,12,14-16,28H,11,13,17H2,1-3H3/b26-16+
InChIKeyRVRWACKTFVOVMR-WGOQTCKBSA-N
MW405.57 g/mol
LogP5.24
Rot. Bonds8

About 4-methyl-2-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-6-[(2-methylsulfanylphenyl)iminomethyl]phenol

4-methyl-2-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-6-[(2-methylsulfanylphenyl)iminomethyl]phenol (PubChem CID 136717193) has the molecular formula C24H27N3OS and a molecular weight of 405.57 g/mol. Its IUPAC name is 4-methyl-2-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-6-[(2-methylsulfanylphenyl)iminomethyl]phenol.

Molecular Properties

Compound Name4-methyl-2-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-6-[(2-methylsulfanylphenyl)iminomethyl]phenol
PubChem CID136717193
Molecular FormulaC24H27N3OS
Molecular Weight405.57 g/mol
Exact Mass405.19
IUPAC Name4-methyl-2-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-6-[(2-methylsulfanylphenyl)iminomethyl]phenol
SMILESCSc1ccccc1/N=C/c1cc(C)cc(CN(C)CCc2ccccn2)c1O
InChIInChI=1S/C24H27N3OS/c1-18-14-19(16-26-22-9-4-5-10-23(22)29-3)24(28)20(15-18)17-27(2)13-11-21-8-6-7-12-25-21/h4-10,12,14-16,28H,11,13,17H2,1-3H3/b26-16+
InChIKeyRVRWACKTFVOVMR-WGOQTCKBSA-N
XLogP5.24
TPSA48.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.57
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-methyl-2,6-bis[(2-methylsulfanylphenyl)iminomethyl]phenol
CID 136797753
4-chloro-2,6-bis[[methyl(2-pyridin-2-ylethyl)amino]methyl]phenol
CID 139202506
1-(3,5-dimethylphenyl)-2-[methyl(2-pyridin-2-ylethyl)amino]ethanol
CID 79037353
2-bromo-4-tert-butyl-6-[(2-methylsulfanylphenyl)iminomethyl]phenol
CID 137247228
N-[(2-bromophenyl)methyl]-N-methyl-2-pyridin-2-ylethanamine
CID 779150
copper(1+);bis(N-(2-methylsulfanylphenyl)-1-pyridin-2-ylmethanimine)
CID 140660307
N-methyl-2-pyridin-2-yl-N-(pyridin-2-ylmethyl)ethanamine;oxalic acid
CID 2845946
2-[[3-[[bis(pyridin-2-ylmethyl)amino]methyl]-2-hydroxy-5-methylphenyl]methyl-(carboxymethyl)amino]acetic acid
CID 91238369
3-fluoro-4-[[methyl(2-pyridin-2-ylethyl)amino]methyl]benzoic acid
CID 63069441
4-methoxy-3-[[methyl(2-pyridin-2-ylethyl)amino]methyl]aniline
CID 43247155
4-fluoro-2-[[methyl(2-pyridin-2-ylethyl)amino]methyl]benzenecarbothioamide
CID 64765776
2-[[bis(pyridin-2-ylmethyl)amino]methyl]-6-[[(2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-methylphenol;bis(ethane-1,1-diol);manganese
CID 153499818

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-6-[(2-methylsulfanylphenyl)iminomethyl]phenol?
The IUPAC name of 4-methyl-2-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-6-[(2-methylsulfanylphenyl)iminomethyl]phenol (CID 136717193) is 4-methyl-2-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-6-[(2-methylsulfanylphenyl)iminomethyl]phenol.
What is the SMILES notation for 4-methyl-2-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-6-[(2-methylsulfanylphenyl)iminomethyl]phenol?
The canonical SMILES for 4-methyl-2-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-6-[(2-methylsulfanylphenyl)iminomethyl]phenol is CSc1ccccc1/N=C/c1cc(C)cc(CN(C)CCc2ccccn2)c1O.
What is the InChIKey of 4-methyl-2-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-6-[(2-methylsulfanylphenyl)iminomethyl]phenol?
The InChIKey is RVRWACKTFVOVMR-WGOQTCKBSA-N. The full InChI is InChI=1S/C24H27N3OS/c1-18-14-19(16-26-22-9-4-5-10-23(22)29-3)24(28)20(15-18)17-27(2)13-11-21-8-6-7-12-25-21/h4-10,12,14-16,28H,11,13,17H2,1-3H3/b26-16+.
What are the key properties of 4-methyl-2-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-6-[(2-methylsulfanylphenyl)iminomethyl]phenol?
4-methyl-2-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-6-[(2-methylsulfanylphenyl)iminomethyl]phenol has a molecular weight of 405.57 g/mol, XLogP of 5.24, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-6-[(2-methylsulfanylphenyl)iminomethyl]phenol is sourced from PubChem (CID 136717193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).