2-[(2-tert-butylphenoxy)methyl]-4-chloroaniline

C17H20ClNO — CID 79582500

IUPAC2-[(2-tert-butylphenoxy)methyl]-4-chloroaniline
SMILESCC(C)(C)c1ccccc1OCc1cc(Cl)ccc1N
InChIInChI=1S/C17H20ClNO/c1-17(2,3)14-6-4-5-7-16(14)20-11-12-10-13(18)8-9-15(12)19/h4-10H,11,19H2,1-3H3
InChIKeyIMGKLNWWDUAZRJ-UHFFFAOYSA-N
MW289.81 g/mol
LogP4.80
Rot. Bonds3

About 2-[(2-tert-butylphenoxy)methyl]-4-chloroaniline

2-[(2-tert-butylphenoxy)methyl]-4-chloroaniline (PubChem CID 79582500) has the molecular formula C17H20ClNO and a molecular weight of 289.81 g/mol. Its IUPAC name is 2-[(2-tert-butylphenoxy)methyl]-4-chloroaniline.

Molecular Properties

Compound Name2-[(2-tert-butylphenoxy)methyl]-4-chloroaniline
PubChem CID79582500
Molecular FormulaC17H20ClNO
Molecular Weight289.81 g/mol
Exact Mass289.12
IUPAC Name2-[(2-tert-butylphenoxy)methyl]-4-chloroaniline
SMILESCC(C)(C)c1ccccc1OCc1cc(Cl)ccc1N
InChIInChI=1S/C17H20ClNO/c1-17(2,3)14-6-4-5-7-16(14)20-11-12-10-13(18)8-9-15(12)19/h4-10H,11,19H2,1-3H3
InChIKeyIMGKLNWWDUAZRJ-UHFFFAOYSA-N
XLogP4.80
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.81
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-tert-butylphenoxy)methyl]-5-fluoroaniline
CID 64768828
2-[(2-tert-butylphenoxy)methyl]-1,4-difluorobenzene
CID 64765519
1-tert-butyl-2-[(4-chlorophenyl)methoxy]benzene
CID 19165261
4-[(2-tert-butylphenoxy)methyl]-3-fluoroaniline
CID 64769075
1-tert-butyl-2-[(3-chlorophenyl)methoxy]benzene
CID 64765327
4-chloro-2-[(4-chloro-2-methylphenoxy)methyl]aniline
CID 79582746
4-[(2-tert-butylphenoxy)methyl]-2-chloro-1-fluorobenzene
CID 103041745
4-fluoro-2-[[2-(trifluoromethyl)phenoxy]methyl]aniline
CID 43443841
5-[(2-tert-butylphenoxy)methyl]-2,4-dichloropyridine
CID 116519317
4-chloro-2-[(2,5-dimethylphenoxy)methyl]aniline
CID 79582976
2-[(2-tert-butylphenoxy)methyl]-3-fluoroaniline
CID 63331805
5-chloro-2-[(2-fluorophenoxy)methyl]aniline
CID 62102569

Frequently Asked Questions

What is the IUPAC name of 2-[(2-tert-butylphenoxy)methyl]-4-chloroaniline?
The IUPAC name of 2-[(2-tert-butylphenoxy)methyl]-4-chloroaniline (CID 79582500) is 2-[(2-tert-butylphenoxy)methyl]-4-chloroaniline.
What is the SMILES notation for 2-[(2-tert-butylphenoxy)methyl]-4-chloroaniline?
The canonical SMILES for 2-[(2-tert-butylphenoxy)methyl]-4-chloroaniline is CC(C)(C)c1ccccc1OCc1cc(Cl)ccc1N.
What is the InChIKey of 2-[(2-tert-butylphenoxy)methyl]-4-chloroaniline?
The InChIKey is IMGKLNWWDUAZRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClNO/c1-17(2,3)14-6-4-5-7-16(14)20-11-12-10-13(18)8-9-15(12)19/h4-10H,11,19H2,1-3H3.
What are the key properties of 2-[(2-tert-butylphenoxy)methyl]-4-chloroaniline?
2-[(2-tert-butylphenoxy)methyl]-4-chloroaniline has a molecular weight of 289.81 g/mol, XLogP of 4.80, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-tert-butylphenoxy)methyl]-4-chloroaniline is sourced from PubChem (CID 79582500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).