3-[(2-butan-2-ylphenoxy)methyl]-4-chloroaniline

C17H20ClNO — CID 43350156

IUPAC3-[(2-butan-2-ylphenoxy)methyl]-4-chloroaniline
SMILESCCC(C)c1ccccc1OCc1cc(N)ccc1Cl
InChIInChI=1S/C17H20ClNO/c1-3-12(2)15-6-4-5-7-17(15)20-11-13-10-14(19)8-9-16(13)18/h4-10,12H,3,11,19H2,1-2H3
InChIKeyTXQMQJUSDYXZDO-UHFFFAOYSA-N
MW289.81 g/mol
LogP5.01
Rot. Bonds5

About 3-[(2-butan-2-ylphenoxy)methyl]-4-chloroaniline

3-[(2-butan-2-ylphenoxy)methyl]-4-chloroaniline (PubChem CID 43350156) has the molecular formula C17H20ClNO and a molecular weight of 289.81 g/mol. Its IUPAC name is 3-[(2-butan-2-ylphenoxy)methyl]-4-chloroaniline.

Molecular Properties

Compound Name3-[(2-butan-2-ylphenoxy)methyl]-4-chloroaniline
PubChem CID43350156
Molecular FormulaC17H20ClNO
Molecular Weight289.81 g/mol
Exact Mass289.12
IUPAC Name3-[(2-butan-2-ylphenoxy)methyl]-4-chloroaniline
SMILESCCC(C)c1ccccc1OCc1cc(N)ccc1Cl
InChIInChI=1S/C17H20ClNO/c1-3-12(2)15-6-4-5-7-17(15)20-11-13-10-14(19)8-9-16(13)18/h4-10,12H,3,11,19H2,1-2H3
InChIKeyTXQMQJUSDYXZDO-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

4-chloro-3-[(2-ethylphenoxy)methyl]aniline
CID 43364206
5-[(2-butan-2-ylphenoxy)methyl]-2-chloroaniline
CID 43349954
4-chloro-3-[(2-methylsulfanylphenoxy)methyl]aniline
CID 63649476
(1R)-1-[2-[(2,5-dichlorophenyl)methoxy]phenyl]ethanamine
CID 79005256
[6-[(2-butan-2-ylphenoxy)methyl]-5-chloro-2-pyridinyl]hydrazine
CID 62887389
(1R)-1-[2-[(2-chlorophenyl)methoxy]phenyl]propan-1-amine
CID 78932396
1-[2-[(2,5-dichlorophenyl)methoxy]phenyl]-N-methylpropan-1-amine
CID 65318748
[3-bromo-4-[(2-butan-2-ylphenoxy)methyl]phenyl]methanamine
CID 102773238
2-[(2-butan-2-ylphenoxy)methyl]-4-fluorobenzonitrile
CID 107903266
2-[(2-butan-2-ylphenoxy)methyl]benzonitrile
CID 43080642
1-[2-[(2,4-dichlorophenyl)methoxy]phenyl]ethanamine
CID 60880694
2-bromo-5-[(2-butan-2-ylphenoxy)methyl]aniline
CID 115557453

Frequently Asked Questions

What is the IUPAC name of 3-[(2-butan-2-ylphenoxy)methyl]-4-chloroaniline?
The IUPAC name of 3-[(2-butan-2-ylphenoxy)methyl]-4-chloroaniline (CID 43350156) is 3-[(2-butan-2-ylphenoxy)methyl]-4-chloroaniline.
What is the SMILES notation for 3-[(2-butan-2-ylphenoxy)methyl]-4-chloroaniline?
The canonical SMILES for 3-[(2-butan-2-ylphenoxy)methyl]-4-chloroaniline is CCC(C)c1ccccc1OCc1cc(N)ccc1Cl.
What is the InChIKey of 3-[(2-butan-2-ylphenoxy)methyl]-4-chloroaniline?
The InChIKey is TXQMQJUSDYXZDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClNO/c1-3-12(2)15-6-4-5-7-17(15)20-11-13-10-14(19)8-9-16(13)18/h4-10,12H,3,11,19H2,1-2H3.
What are the key properties of 3-[(2-butan-2-ylphenoxy)methyl]-4-chloroaniline?
3-[(2-butan-2-ylphenoxy)methyl]-4-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 3-[(2-butan-2-ylphenoxy)methyl]-4-chloroaniline is sourced from PubChem (CID 43350156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).