2-[1-(4-chloro-2-methoxy-5-methylanilino)ethyl]-5-methylphenol

C17H20ClNO2 — CID 43103443

IUPAC2-[1-(4-chloro-2-methoxy-5-methylanilino)ethyl]-5-methylphenol
SMILESCOc1cc(Cl)c(C)cc1NC(C)c1ccc(C)cc1O
InChIInChI=1S/C17H20ClNO2/c1-10-5-6-13(16(20)7-10)12(3)19-15-8-11(2)14(18)9-17(15)21-4/h5-9,12,19-20H,1-4H3
InChIKeyLXCCMVHUWIHQCU-UHFFFAOYSA-N
MW305.81 g/mol
LogP4.84
Rot. Bonds4

About 2-[1-(4-chloro-2-methoxy-5-methylanilino)ethyl]-5-methylphenol

2-[1-(4-chloro-2-methoxy-5-methylanilino)ethyl]-5-methylphenol (PubChem CID 43103443) has the molecular formula C17H20ClNO2 and a molecular weight of 305.81 g/mol. Its IUPAC name is 2-[1-(4-chloro-2-methoxy-5-methylanilino)ethyl]-5-methylphenol.

Molecular Properties

Compound Name2-[1-(4-chloro-2-methoxy-5-methylanilino)ethyl]-5-methylphenol
PubChem CID43103443
Molecular FormulaC17H20ClNO2
Molecular Weight305.81 g/mol
Exact Mass305.12
IUPAC Name2-[1-(4-chloro-2-methoxy-5-methylanilino)ethyl]-5-methylphenol
SMILESCOc1cc(Cl)c(C)cc1NC(C)c1ccc(C)cc1O
InChIInChI=1S/C17H20ClNO2/c1-10-5-6-13(16(20)7-10)12(3)19-15-8-11(2)14(18)9-17(15)21-4/h5-9,12,19-20H,1-4H3
InChIKeyLXCCMVHUWIHQCU-UHFFFAOYSA-N
XLogP4.84
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.81
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(4-chloro-2-methoxy-5-methylanilino)ethyl]benzene-1,3-diol
CID 107710317
2,5-dichloro-N-[1-(2-methoxy-4-methylphenyl)ethyl]-4-methylaniline
CID 104726578
4-chloro-N-[1-(2,4-dibromophenyl)ethyl]-2-methoxy-5-methylaniline
CID 60781299
2-[1-(4-chloro-2,5-dimethoxyanilino)ethyl]phenol
CID 43105239
2-[1-(2,5-dichloro-4-methylanilino)ethyl]-5-methoxyphenol
CID 104726376
2-[1-(4-bromo-2-chloroanilino)ethyl]-5-methylphenol
CID 43168129
2-[1-(2,5-dimethylanilino)ethyl]-5-methoxyphenol
CID 43201643
4-chloro-2-methoxy-5-methyl-N-(1-pyridin-4-ylethyl)aniline
CID 43191802
2,4,5-trichloro-N-[1-(2-methoxy-4-methylphenyl)ethyl]aniline
CID 43759088
N-[1-(2-chloro-4-fluorophenyl)ethyl]-2-methoxy-5-methylaniline
CID 43761125
[(2S)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate
CID 8549965
4-chloro-2-methoxy-5-methyl-N-[1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]aniline
CID 51202900

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-chloro-2-methoxy-5-methylanilino)ethyl]-5-methylphenol?
The IUPAC name of 2-[1-(4-chloro-2-methoxy-5-methylanilino)ethyl]-5-methylphenol (CID 43103443) is 2-[1-(4-chloro-2-methoxy-5-methylanilino)ethyl]-5-methylphenol.
What is the SMILES notation for 2-[1-(4-chloro-2-methoxy-5-methylanilino)ethyl]-5-methylphenol?
The canonical SMILES for 2-[1-(4-chloro-2-methoxy-5-methylanilino)ethyl]-5-methylphenol is COc1cc(Cl)c(C)cc1NC(C)c1ccc(C)cc1O.
What is the InChIKey of 2-[1-(4-chloro-2-methoxy-5-methylanilino)ethyl]-5-methylphenol?
The InChIKey is LXCCMVHUWIHQCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClNO2/c1-10-5-6-13(16(20)7-10)12(3)19-15-8-11(2)14(18)9-17(15)21-4/h5-9,12,19-20H,1-4H3.
What are the key properties of 2-[1-(4-chloro-2-methoxy-5-methylanilino)ethyl]-5-methylphenol?
2-[1-(4-chloro-2-methoxy-5-methylanilino)ethyl]-5-methylphenol has a molecular weight of 305.81 g/mol, XLogP of 4.84, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-chloro-2-methoxy-5-methylanilino)ethyl]-5-methylphenol is sourced from PubChem (CID 43103443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).