4-butoxy-N-[2-(4-chloro-2-methylphenoxy)ethyl]aniline

C19H24ClNO2 — CID 54799222

IUPAC4-butoxy-N-[2-(4-chloro-2-methylphenoxy)ethyl]aniline
SMILESCCCCOc1ccc(NCCOc2ccc(Cl)cc2C)cc1
InChIInChI=1S/C19H24ClNO2/c1-3-4-12-22-18-8-6-17(7-9-18)21-11-13-23-19-10-5-16(20)14-15(19)2/h5-10,14,21H,3-4,11-13H2,1-2H3
InChIKeyXYAJZMYUEGTWQP-UHFFFAOYSA-N
MW333.86 g/mol
LogP5.32
Rot. Bonds9

About 4-butoxy-N-[2-(4-chloro-2-methylphenoxy)ethyl]aniline

4-butoxy-N-[2-(4-chloro-2-methylphenoxy)ethyl]aniline (PubChem CID 54799222) has the molecular formula C19H24ClNO2 and a molecular weight of 333.86 g/mol. Its IUPAC name is 4-butoxy-N-[2-(4-chloro-2-methylphenoxy)ethyl]aniline.

Molecular Properties

Compound Name4-butoxy-N-[2-(4-chloro-2-methylphenoxy)ethyl]aniline
PubChem CID54799222
Molecular FormulaC19H24ClNO2
Molecular Weight333.86 g/mol
Exact Mass333.15
IUPAC Name4-butoxy-N-[2-(4-chloro-2-methylphenoxy)ethyl]aniline
SMILESCCCCOc1ccc(NCCOc2ccc(Cl)cc2C)cc1
InChIInChI=1S/C19H24ClNO2/c1-3-4-12-22-18-8-6-17(7-9-18)21-11-13-23-19-10-5-16(20)14-15(19)2/h5-10,14,21H,3-4,11-13H2,1-2H3
InChIKeyXYAJZMYUEGTWQP-UHFFFAOYSA-N
XLogP5.32
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.86
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-(4-chloro-2-methylphenoxy)ethyl]-4-(2-cyclohexylethoxy)aniline
CID 54802030
N-(4-butoxyphenyl)-N'-(5-chloro-2-methylphenyl)ethane-1,2-diamine
CID 54808319
4-chloro-N-[2-(4-propoxyphenoxy)ethyl]aniline
CID 63517333
5-chloro-N-[2-(4-chloro-2-methylphenoxy)ethyl]-2-methylaniline
CID 54798405
N-[2-(4-chloro-2-methylphenoxy)ethyl]propan-1-amine
CID 29015804
2-(4-butoxy-3-methylphenoxy)-N-methylethanamine
CID 123497187
N'-(4-chlorophenyl)-N-(4-propoxyphenyl)ethane-1,2-diamine
CID 54806067
4-butoxy-N-butylaniline
CID 15112153
N-[2-(4-chloro-2-methylphenoxy)ethyl]heptan-2-amine
CID 63506416
4-butoxy-N-[2-(4-tert-butylphenoxy)ethyl]aniline
CID 54799238
[4-[3-(4-chloro-2-methylphenoxy)propoxy]phenyl]methanamine
CID 43531205
N-[2-(2-chlorophenoxy)ethyl]-4-propoxyaniline
CID 54798999

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-N-[2-(4-chloro-2-methylphenoxy)ethyl]aniline?
The IUPAC name of 4-butoxy-N-[2-(4-chloro-2-methylphenoxy)ethyl]aniline (CID 54799222) is 4-butoxy-N-[2-(4-chloro-2-methylphenoxy)ethyl]aniline.
What is the SMILES notation for 4-butoxy-N-[2-(4-chloro-2-methylphenoxy)ethyl]aniline?
The canonical SMILES for 4-butoxy-N-[2-(4-chloro-2-methylphenoxy)ethyl]aniline is CCCCOc1ccc(NCCOc2ccc(Cl)cc2C)cc1.
What is the InChIKey of 4-butoxy-N-[2-(4-chloro-2-methylphenoxy)ethyl]aniline?
The InChIKey is XYAJZMYUEGTWQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClNO2/c1-3-4-12-22-18-8-6-17(7-9-18)21-11-13-23-19-10-5-16(20)14-15(19)2/h5-10,14,21H,3-4,11-13H2,1-2H3.
What are the key properties of 4-butoxy-N-[2-(4-chloro-2-methylphenoxy)ethyl]aniline?
4-butoxy-N-[2-(4-chloro-2-methylphenoxy)ethyl]aniline has a molecular weight of 333.86 g/mol, XLogP of 5.32, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-N-[2-(4-chloro-2-methylphenoxy)ethyl]aniline is sourced from PubChem (CID 54799222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).