2-[[2-[(2S)-butan-2-yl]phenyl]iminomethyl]-6-chloro-4-methylphenol

C18H20ClNO — CID 959676

IUPAC2-[[2-[(2S)-butan-2-yl]phenyl]iminomethyl]-6-chloro-4-methylphenol
SMILESCC[C@H](C)c1ccccc1/N=C/c1cc(C)cc(Cl)c1O
InChIInChI=1S/C18H20ClNO/c1-4-13(3)15-7-5-6-8-17(15)20-11-14-9-12(2)10-16(19)18(14)21/h5-11,13,21H,4H2,1-3H3/b20-11+/t13-/m0/s1
InChIKeyOGJOKSWROMOTGF-HSWQHBDASA-N
MW301.82 g/mol
LogP5.62
Rot. Bonds4

About 2-[[2-[(2S)-butan-2-yl]phenyl]iminomethyl]-6-chloro-4-methylphenol

2-[[2-[(2S)-butan-2-yl]phenyl]iminomethyl]-6-chloro-4-methylphenol (PubChem CID 959676) has the molecular formula C18H20ClNO and a molecular weight of 301.82 g/mol. Its IUPAC name is 2-[[2-[(2S)-butan-2-yl]phenyl]iminomethyl]-6-chloro-4-methylphenol.

Molecular Properties

Compound Name2-[[2-[(2S)-butan-2-yl]phenyl]iminomethyl]-6-chloro-4-methylphenol
PubChem CID959676
Molecular FormulaC18H20ClNO
Molecular Weight301.82 g/mol
Exact Mass301.12
IUPAC Name2-[[2-[(2S)-butan-2-yl]phenyl]iminomethyl]-6-chloro-4-methylphenol
SMILESCC[C@H](C)c1ccccc1/N=C/c1cc(C)cc(Cl)c1O
InChIInChI=1S/C18H20ClNO/c1-4-13(3)15-7-5-6-8-17(15)20-11-14-9-12(2)10-16(19)18(14)21/h5-11,13,21H,4H2,1-3H3/b20-11+/t13-/m0/s1
InChIKeyOGJOKSWROMOTGF-HSWQHBDASA-N
XLogP5.62
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.82
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[[2-[(2S)-butan-2-yl]phenyl]iminomethyl]-4-methyl-6-nitrophenol
CID 959772
2-[[2-[(2S)-butan-2-yl]phenyl]iminomethyl]-4-chloro-6-nitrophenol
CID 959908
2-bromo-6-[[2-[(2R)-butan-2-yl]phenyl]iminomethyl]-4-nitrophenol
CID 137084935
2-bromo-6-[(2-chlorophenyl)iminomethyl]-4-methylphenol
CID 757958
4-methyl-2,6-bis[(2-methylsulfanylphenyl)iminomethyl]phenol
CID 136797753
4-butan-2-yl-2-[[2-[(5-butan-2-yl-2-hydroxyphenyl)methylideneamino]phenyl]iminomethyl]phenol
CID 137028699
5-[[2-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]phenyl]sulfanylmethyl]-4-ethyl-2-methylpyridin-3-ol
CID 137082477
2,4-dichloro-6-[(2,5-dimethylphenyl)iminomethyl]phenol
CID 710319
4-chloro-2,6-bis[(2-sulfanylphenyl)iminomethyl]phenol
CID 135603470
cobalt(2+);2-[[8-[(2-hydroxy-5-methyl-3-propan-2-ylphenyl)methylideneamino]naphthalen-1-yl]iminomethyl]-4-methyl-6-propan-2-ylphenol;diacetate
CID 157073156
2-[[8-[(2-hydroxy-3,5-dimethylphenyl)methylideneamino]naphthalen-1-yl]iminomethyl]-4,6-dimethylphenol
CID 137032211
2-[[2-[[2-hydroxy-5-(2-methylpropyl)-3-propan-2-ylphenyl]methylideneamino]phenyl]iminomethyl]-4-(2-methylpropyl)-6-propan-2-ylphenol
CID 137108335

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2S)-butan-2-yl]phenyl]iminomethyl]-6-chloro-4-methylphenol?
The IUPAC name of 2-[[2-[(2S)-butan-2-yl]phenyl]iminomethyl]-6-chloro-4-methylphenol (CID 959676) is 2-[[2-[(2S)-butan-2-yl]phenyl]iminomethyl]-6-chloro-4-methylphenol.
What is the SMILES notation for 2-[[2-[(2S)-butan-2-yl]phenyl]iminomethyl]-6-chloro-4-methylphenol?
The canonical SMILES for 2-[[2-[(2S)-butan-2-yl]phenyl]iminomethyl]-6-chloro-4-methylphenol is CC[C@H](C)c1ccccc1/N=C/c1cc(C)cc(Cl)c1O.
What is the InChIKey of 2-[[2-[(2S)-butan-2-yl]phenyl]iminomethyl]-6-chloro-4-methylphenol?
The InChIKey is OGJOKSWROMOTGF-HSWQHBDASA-N. The full InChI is InChI=1S/C18H20ClNO/c1-4-13(3)15-7-5-6-8-17(15)20-11-14-9-12(2)10-16(19)18(14)21/h5-11,13,21H,4H2,1-3H3/b20-11+/t13-/m0/s1.
What are the key properties of 2-[[2-[(2S)-butan-2-yl]phenyl]iminomethyl]-6-chloro-4-methylphenol?
2-[[2-[(2S)-butan-2-yl]phenyl]iminomethyl]-6-chloro-4-methylphenol has a molecular weight of 301.82 g/mol, XLogP of 5.62, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(2S)-butan-2-yl]phenyl]iminomethyl]-6-chloro-4-methylphenol is sourced from PubChem (CID 959676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).