4-[[2-chloro-2-(2,4,6-trimethylphenyl)ethyl]-methylamino]phenol

C18H22ClNO — CID 82215347

IUPAC4-[[2-chloro-2-(2,4,6-trimethylphenyl)ethyl]-methylamino]phenol
SMILESCc1cc(C)c(C(Cl)CN(C)c2ccc(O)cc2)c(C)c1
InChIInChI=1S/C18H22ClNO/c1-12-9-13(2)18(14(3)10-12)17(19)11-20(4)15-5-7-16(21)8-6-15/h5-10,17,21H,11H2,1-4H3
InChIKeyXEBIEBMZYGIIHF-UHFFFAOYSA-N
MW303.83 g/mol
LogP4.73
Rot. Bonds4

About 4-[[2-chloro-2-(2,4,6-trimethylphenyl)ethyl]-methylamino]phenol

4-[[2-chloro-2-(2,4,6-trimethylphenyl)ethyl]-methylamino]phenol (PubChem CID 82215347) has the molecular formula C18H22ClNO and a molecular weight of 303.83 g/mol. Its IUPAC name is 4-[[2-chloro-2-(2,4,6-trimethylphenyl)ethyl]-methylamino]phenol.

Molecular Properties

Compound Name4-[[2-chloro-2-(2,4,6-trimethylphenyl)ethyl]-methylamino]phenol
PubChem CID82215347
Molecular FormulaC18H22ClNO
Molecular Weight303.83 g/mol
Exact Mass303.14
IUPAC Name4-[[2-chloro-2-(2,4,6-trimethylphenyl)ethyl]-methylamino]phenol
SMILESCc1cc(C)c(C(Cl)CN(C)c2ccc(O)cc2)c(C)c1
InChIInChI=1S/C18H22ClNO/c1-12-9-13(2)18(14(3)10-12)17(19)11-20(4)15-5-7-16(21)8-6-15/h5-10,17,21H,11H2,1-4H3
InChIKeyXEBIEBMZYGIIHF-UHFFFAOYSA-N
XLogP4.73
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.83
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-chloro-2-(4-chlorophenyl)ethyl]-methylamino]phenol
CID 82214480
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CID 63431896
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(2S)-1-N-methyl-1-N-(4-methylphenyl)propane-1,2-diamine
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CID 63431372
4-[[3-hydroxy-3-(4-methylphenyl)propyl]-methylamino]phenol
CID 62617440
1-(4-hydroxy-N-methylanilino)propan-2-one
CID 12814770
4-(4-hydroxy-N-methylanilino)butan-2-one
CID 118404132
2-chloro-N-(4-hydroxyphenyl)-N-methylpropanamide
CID 11063778
4-[(N,2,4-trimethylanilino)methyl]phenol
CID 82972802
2-(3-chloropentan-2-yl)-1,3,5-trimethylbenzene
CID 79307998

Frequently Asked Questions

What is the IUPAC name of 4-[[2-chloro-2-(2,4,6-trimethylphenyl)ethyl]-methylamino]phenol?
The IUPAC name of 4-[[2-chloro-2-(2,4,6-trimethylphenyl)ethyl]-methylamino]phenol (CID 82215347) is 4-[[2-chloro-2-(2,4,6-trimethylphenyl)ethyl]-methylamino]phenol.
What is the SMILES notation for 4-[[2-chloro-2-(2,4,6-trimethylphenyl)ethyl]-methylamino]phenol?
The canonical SMILES for 4-[[2-chloro-2-(2,4,6-trimethylphenyl)ethyl]-methylamino]phenol is Cc1cc(C)c(C(Cl)CN(C)c2ccc(O)cc2)c(C)c1.
What is the InChIKey of 4-[[2-chloro-2-(2,4,6-trimethylphenyl)ethyl]-methylamino]phenol?
The InChIKey is XEBIEBMZYGIIHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClNO/c1-12-9-13(2)18(14(3)10-12)17(19)11-20(4)15-5-7-16(21)8-6-15/h5-10,17,21H,11H2,1-4H3.
What are the key properties of 4-[[2-chloro-2-(2,4,6-trimethylphenyl)ethyl]-methylamino]phenol?
4-[[2-chloro-2-(2,4,6-trimethylphenyl)ethyl]-methylamino]phenol has a molecular weight of 303.83 g/mol, XLogP of 4.73, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-chloro-2-(2,4,6-trimethylphenyl)ethyl]-methylamino]phenol is sourced from PubChem (CID 82215347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).