3-butan-2-yloxy-N-[(2,6-dichlorophenyl)methyl]aniline

C17H19Cl2NO — CID 63478157

IUPAC3-butan-2-yloxy-N-[(2,6-dichlorophenyl)methyl]aniline
SMILESCCC(C)Oc1cccc(NCc2c(Cl)cccc2Cl)c1
InChIInChI=1S/C17H19Cl2NO/c1-3-12(2)21-14-7-4-6-13(10-14)20-11-15-16(18)8-5-9-17(15)19/h4-10,12,20H,3,11H2,1-2H3
InChIKeyBQVBPYFQVBZAHW-UHFFFAOYSA-N
MW324.25 g/mol
LogP5.78
Rot. Bonds6

About 3-butan-2-yloxy-N-[(2,6-dichlorophenyl)methyl]aniline

3-butan-2-yloxy-N-[(2,6-dichlorophenyl)methyl]aniline (PubChem CID 63478157) has the molecular formula C17H19Cl2NO and a molecular weight of 324.25 g/mol. Its IUPAC name is 3-butan-2-yloxy-N-[(2,6-dichlorophenyl)methyl]aniline.

Molecular Properties

Compound Name3-butan-2-yloxy-N-[(2,6-dichlorophenyl)methyl]aniline
PubChem CID63478157
Molecular FormulaC17H19Cl2NO
Molecular Weight324.25 g/mol
Exact Mass323.08
IUPAC Name3-butan-2-yloxy-N-[(2,6-dichlorophenyl)methyl]aniline
SMILESCCC(C)Oc1cccc(NCc2c(Cl)cccc2Cl)c1
InChIInChI=1S/C17H19Cl2NO/c1-3-12(2)21-14-7-4-6-13(10-14)20-11-15-16(18)8-5-9-17(15)19/h4-10,12,20H,3,11H2,1-2H3
InChIKeyBQVBPYFQVBZAHW-UHFFFAOYSA-N
XLogP5.78
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.25
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-butan-2-yloxy-N-[(4-chlorophenyl)methyl]aniline
CID 54802725
2-[(3-butan-2-yloxyanilino)methyl]-6-chlorophenol
CID 115951671
4-[(3-butan-2-yloxyanilino)methyl]-2-chlorophenol
CID 62325034
3-butan-2-yloxy-N-[(5-chloro-2-fluorophenyl)methyl]aniline
CID 114842274
N-[(2-bromo-5-chlorophenyl)methyl]-3-butan-2-yloxyaniline
CID 66160759
2-(3-butan-2-yloxyanilino)ethanol
CID 62328235
N-[(4-bromo-2-fluorophenyl)methyl]-3-butan-2-yloxyaniline
CID 63477988
2-(3-butan-2-yloxyanilino)acetic acid
CID 62328764
3-(3-butan-2-yloxyanilino)-2,2-dimethylpropanoic acid
CID 79624884
3-butan-2-yloxy-N-(3,3,3-trifluoropropyl)aniline
CID 64554822
3-butan-2-yloxy-N-[(2-methyltetrazol-5-yl)methyl]aniline
CID 107042351
3-butan-2-yloxy-N-[(2-propylpyrazol-3-yl)methyl]aniline
CID 114555712

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yloxy-N-[(2,6-dichlorophenyl)methyl]aniline?
The IUPAC name of 3-butan-2-yloxy-N-[(2,6-dichlorophenyl)methyl]aniline (CID 63478157) is 3-butan-2-yloxy-N-[(2,6-dichlorophenyl)methyl]aniline.
What is the SMILES notation for 3-butan-2-yloxy-N-[(2,6-dichlorophenyl)methyl]aniline?
The canonical SMILES for 3-butan-2-yloxy-N-[(2,6-dichlorophenyl)methyl]aniline is CCC(C)Oc1cccc(NCc2c(Cl)cccc2Cl)c1.
What is the InChIKey of 3-butan-2-yloxy-N-[(2,6-dichlorophenyl)methyl]aniline?
The InChIKey is BQVBPYFQVBZAHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19Cl2NO/c1-3-12(2)21-14-7-4-6-13(10-14)20-11-15-16(18)8-5-9-17(15)19/h4-10,12,20H,3,11H2,1-2H3.
What are the key properties of 3-butan-2-yloxy-N-[(2,6-dichlorophenyl)methyl]aniline?
3-butan-2-yloxy-N-[(2,6-dichlorophenyl)methyl]aniline has a molecular weight of 324.25 g/mol, XLogP of 5.78, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yloxy-N-[(2,6-dichlorophenyl)methyl]aniline is sourced from PubChem (CID 63478157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).