3-chloro-N-[2-(2,4-ditert-butylphenoxy)ethyl]-2-methylaniline

C23H32ClNO — CID 54797157

IUPAC3-chloro-N-[2-(2,4-ditert-butylphenoxy)ethyl]-2-methylaniline
SMILESCc1c(Cl)cccc1NCCOc1ccc(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C23H32ClNO/c1-16-19(24)9-8-10-20(16)25-13-14-26-21-12-11-17(22(2,3)4)15-18(21)23(5,6)7/h8-12,15,25H,13-14H2,1-7H3
InChIKeyKUMMTTHUBAFPGX-UHFFFAOYSA-N
MW373.97 g/mol
LogP6.73
Rot. Bonds5

About 3-chloro-N-[2-(2,4-ditert-butylphenoxy)ethyl]-2-methylaniline

3-chloro-N-[2-(2,4-ditert-butylphenoxy)ethyl]-2-methylaniline (PubChem CID 54797157) has the molecular formula C23H32ClNO and a molecular weight of 373.97 g/mol. Its IUPAC name is 3-chloro-N-[2-(2,4-ditert-butylphenoxy)ethyl]-2-methylaniline.

Molecular Properties

Compound Name3-chloro-N-[2-(2,4-ditert-butylphenoxy)ethyl]-2-methylaniline
PubChem CID54797157
Molecular FormulaC23H32ClNO
Molecular Weight373.97 g/mol
Exact Mass373.22
IUPAC Name3-chloro-N-[2-(2,4-ditert-butylphenoxy)ethyl]-2-methylaniline
SMILESCc1c(Cl)cccc1NCCOc1ccc(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C23H32ClNO/c1-16-19(24)9-8-10-20(16)25-13-14-26-21-12-11-17(22(2,3)4)15-18(21)23(5,6)7/h8-12,15,25H,13-14H2,1-7H3
InChIKeyKUMMTTHUBAFPGX-UHFFFAOYSA-N
XLogP6.73
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.97
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2,4-ditert-butylphenoxy)ethyl]-2-methoxyaniline
CID 54798140
3-chloro-N-[2-(2,4-ditert-butylphenoxy)ethyl]-4-fluoroaniline
CID 54798275
N-[2-(2,4-ditert-butylphenoxy)ethyl]-2-(2-methylpropoxy)aniline
CID 54800070
3-chloro-2-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]aniline
CID 54961642
3-chloro-N-[2-(4-methoxyphenoxy)ethyl]-2-methylaniline
CID 54797152
N-[2-(2,4-dichlorophenoxy)ethyl]-2,3-dimethylaniline
CID 54797951
N-[2-(2,4-ditert-butylphenoxy)ethyl]-3-(2-phenoxyethoxy)aniline
CID 54800763
N-[(2-chloro-4,5-dimethoxyphenyl)methyl]-2-(2,4-ditert-butylphenoxy)ethanamine
CID 54855738
N-[2-(2,4-ditert-butylphenoxy)ethyl]prop-2-en-1-amine
CID 63506868
N-[2-(2,4-ditert-butylphenoxy)ethyl]-3-phenylmethoxyaniline
CID 54801603
N-(2-butoxyethyl)-3-chloro-2-methylaniline
CID 61482959
N-[2-(4-tert-butylphenoxy)ethyl]-2,3-dimethylaniline
CID 54797775

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-(2,4-ditert-butylphenoxy)ethyl]-2-methylaniline?
The IUPAC name of 3-chloro-N-[2-(2,4-ditert-butylphenoxy)ethyl]-2-methylaniline (CID 54797157) is 3-chloro-N-[2-(2,4-ditert-butylphenoxy)ethyl]-2-methylaniline.
What is the SMILES notation for 3-chloro-N-[2-(2,4-ditert-butylphenoxy)ethyl]-2-methylaniline?
The canonical SMILES for 3-chloro-N-[2-(2,4-ditert-butylphenoxy)ethyl]-2-methylaniline is Cc1c(Cl)cccc1NCCOc1ccc(C(C)(C)C)cc1C(C)(C)C.
What is the InChIKey of 3-chloro-N-[2-(2,4-ditert-butylphenoxy)ethyl]-2-methylaniline?
The InChIKey is KUMMTTHUBAFPGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32ClNO/c1-16-19(24)9-8-10-20(16)25-13-14-26-21-12-11-17(22(2,3)4)15-18(21)23(5,6)7/h8-12,15,25H,13-14H2,1-7H3.
What are the key properties of 3-chloro-N-[2-(2,4-ditert-butylphenoxy)ethyl]-2-methylaniline?
3-chloro-N-[2-(2,4-ditert-butylphenoxy)ethyl]-2-methylaniline has a molecular weight of 373.97 g/mol, XLogP of 6.73, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-(2,4-ditert-butylphenoxy)ethyl]-2-methylaniline is sourced from PubChem (CID 54797157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).