2-(4-butylphenoxy)-4-chloroaniline

C16H18ClNO — CID 115492256

IUPAC2-(4-butylphenoxy)-4-chloroaniline
SMILESCCCCc1ccc(Oc2cc(Cl)ccc2N)cc1
InChIInChI=1S/C16H18ClNO/c1-2-3-4-12-5-8-14(9-6-12)19-16-11-13(17)7-10-15(16)18/h5-11H,2-4,18H2,1H3
InChIKeyROIFGQBCKALRJB-UHFFFAOYSA-N
MW275.78 g/mol
LogP5.06
Rot. Bonds5

About 2-(4-butylphenoxy)-4-chloroaniline

2-(4-butylphenoxy)-4-chloroaniline (PubChem CID 115492256) has the molecular formula C16H18ClNO and a molecular weight of 275.78 g/mol. Its IUPAC name is 2-(4-butylphenoxy)-4-chloroaniline.

Molecular Properties

Compound Name2-(4-butylphenoxy)-4-chloroaniline
PubChem CID115492256
Molecular FormulaC16H18ClNO
Molecular Weight275.78 g/mol
Exact Mass275.11
IUPAC Name2-(4-butylphenoxy)-4-chloroaniline
SMILESCCCCc1ccc(Oc2cc(Cl)ccc2N)cc1
InChIInChI=1S/C16H18ClNO/c1-2-3-4-12-5-8-14(9-6-12)19-16-11-13(17)7-10-15(16)18/h5-11H,2-4,18H2,1H3
InChIKeyROIFGQBCKALRJB-UHFFFAOYSA-N
XLogP5.06
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500275.78
LogP ≤ 55.06
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-bromo-2-(4-butylphenoxy)-5-fluoroaniline
CID 116736553
2-[4-(2-amino-5-chlorophenoxy)phenyl]acetonitrile
CID 115469218
4-chloro-2-[4-(2-methylbutan-2-yl)phenoxy]aniline
CID 115469228
2-(4-butylphenoxy)-3-chloroaniline
CID 115492204
2-[5-chloro-2-(4-propylphenoxy)phenyl]ethanamine
CID 114863148
5-chloro-2-(4-propylphenoxy)benzenecarbothioamide
CID 63518437
2-[2-(4-butylphenoxy)phenyl]ethanamine
CID 115493511
4-chloro-2-(4-propylphenoxy)benzenecarboximidamide
CID 63524864
2-(bromomethyl)-4-chloro-1-(4-propylphenoxy)benzene
CID 107088390
3-[4-(2,4-dichlorophenoxy)phenyl]-N,N-dimethylpropan-1-amine
CID 170865611
4-(bromomethyl)-1-(4-butylphenoxy)-2-fluorobenzene
CID 107089012
2-ethoxy-4-(4-propylphenoxy)aniline
CID 63675228

Frequently Asked Questions

What is the IUPAC name of 2-(4-butylphenoxy)-4-chloroaniline?
The IUPAC name of 2-(4-butylphenoxy)-4-chloroaniline (CID 115492256) is 2-(4-butylphenoxy)-4-chloroaniline.
What is the SMILES notation for 2-(4-butylphenoxy)-4-chloroaniline?
The canonical SMILES for 2-(4-butylphenoxy)-4-chloroaniline is CCCCc1ccc(Oc2cc(Cl)ccc2N)cc1.
What is the InChIKey of 2-(4-butylphenoxy)-4-chloroaniline?
The InChIKey is ROIFGQBCKALRJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO/c1-2-3-4-12-5-8-14(9-6-12)19-16-11-13(17)7-10-15(16)18/h5-11H,2-4,18H2,1H3.
What are the key properties of 2-(4-butylphenoxy)-4-chloroaniline?
2-(4-butylphenoxy)-4-chloroaniline has a molecular weight of 275.78 g/mol, XLogP of 5.06, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butylphenoxy)-4-chloroaniline is sourced from PubChem (CID 115492256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).