5-[(2-butan-2-ylphenoxy)methyl]-2-chloroaniline

C17H20ClNO — CID 43349954

IUPAC5-[(2-butan-2-ylphenoxy)methyl]-2-chloroaniline
SMILESCCC(C)c1ccccc1OCc1ccc(Cl)c(N)c1
InChIInChI=1S/C17H20ClNO/c1-3-12(2)14-6-4-5-7-17(14)20-11-13-8-9-15(18)16(19)10-13/h4-10,12H,3,11,19H2,1-2H3
InChIKeyLSJBQTHHLKSNJH-UHFFFAOYSA-N
MW289.81 g/mol
LogP5.01
Rot. Bonds5

About 5-[(2-butan-2-ylphenoxy)methyl]-2-chloroaniline

5-[(2-butan-2-ylphenoxy)methyl]-2-chloroaniline (PubChem CID 43349954) has the molecular formula C17H20ClNO and a molecular weight of 289.81 g/mol. Its IUPAC name is 5-[(2-butan-2-ylphenoxy)methyl]-2-chloroaniline.

Molecular Properties

Compound Name5-[(2-butan-2-ylphenoxy)methyl]-2-chloroaniline
PubChem CID43349954
Molecular FormulaC17H20ClNO
Molecular Weight289.81 g/mol
Exact Mass289.12
IUPAC Name5-[(2-butan-2-ylphenoxy)methyl]-2-chloroaniline
SMILESCCC(C)c1ccccc1OCc1ccc(Cl)c(N)c1
InChIInChI=1S/C17H20ClNO/c1-3-12(2)14-6-4-5-7-17(14)20-11-13-8-9-15(18)16(19)10-13/h4-10,12H,3,11,19H2,1-2H3
InChIKeyLSJBQTHHLKSNJH-UHFFFAOYSA-N
XLogP5.01
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500289.81
LogP ≤ 55.01
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-bromo-5-[(2-butan-2-ylphenoxy)methyl]aniline
CID 115557453
5-[(2-butan-2-ylphenoxy)methyl]-2-methoxyaniline
CID 43111870
3-[(2-butan-2-ylphenoxy)methyl]-4-chloroaniline
CID 43350156
2-chloro-5-[(2-methoxyphenoxy)methyl]aniline
CID 43349947
2-chloro-5-[(2-methylphenoxy)methyl]aniline
CID 43349942
N-(3-amino-4-chlorophenyl)-2-(2-butan-2-ylphenoxy)acetamide
CID 46735825
4-[(2-butan-2-ylphenoxy)methyl]benzonitrile
CID 43081608
[6-[(2-butan-2-ylphenoxy)methyl]-5-chloro-2-pyridinyl]hydrazine
CID 62887389
[3-bromo-4-[(2-butan-2-ylphenoxy)methyl]phenyl]methanamine
CID 102773238
2-(2-butan-2-ylphenoxy)-3-chloroaniline
CID 43101029
6-[(2-butan-2-ylphenoxy)methyl]pyridin-2-amine
CID 79239022
(1S)-1-[2-[(3-chlorophenyl)methoxy]phenyl]ethanamine
CID 78936371

Frequently Asked Questions

What is the IUPAC name of 5-[(2-butan-2-ylphenoxy)methyl]-2-chloroaniline?
The IUPAC name of 5-[(2-butan-2-ylphenoxy)methyl]-2-chloroaniline (CID 43349954) is 5-[(2-butan-2-ylphenoxy)methyl]-2-chloroaniline.
What is the SMILES notation for 5-[(2-butan-2-ylphenoxy)methyl]-2-chloroaniline?
The canonical SMILES for 5-[(2-butan-2-ylphenoxy)methyl]-2-chloroaniline is CCC(C)c1ccccc1OCc1ccc(Cl)c(N)c1.
What is the InChIKey of 5-[(2-butan-2-ylphenoxy)methyl]-2-chloroaniline?
The InChIKey is LSJBQTHHLKSNJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClNO/c1-3-12(2)14-6-4-5-7-17(14)20-11-13-8-9-15(18)16(19)10-13/h4-10,12H,3,11,19H2,1-2H3.
What are the key properties of 5-[(2-butan-2-ylphenoxy)methyl]-2-chloroaniline?
5-[(2-butan-2-ylphenoxy)methyl]-2-chloroaniline has a molecular weight of 289.81 g/mol, XLogP of 5.01, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-butan-2-ylphenoxy)methyl]-2-chloroaniline is sourced from PubChem (CID 43349954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).