2-butoxy-N-[2-(2-chlorophenoxy)ethyl]aniline

C18H22ClNO2 — CID 54801671

IUPAC2-butoxy-N-[2-(2-chlorophenoxy)ethyl]aniline
SMILESCCCCOc1ccccc1NCCOc1ccccc1Cl
InChIInChI=1S/C18H22ClNO2/c1-2-3-13-21-18-11-7-5-9-16(18)20-12-14-22-17-10-6-4-8-15(17)19/h4-11,20H,2-3,12-14H2,1H3
InChIKeyKFBAAMLDLLREPZ-UHFFFAOYSA-N
MW319.83 g/mol
LogP5.01
Rot. Bonds9

About 2-butoxy-N-[2-(2-chlorophenoxy)ethyl]aniline

2-butoxy-N-[2-(2-chlorophenoxy)ethyl]aniline (PubChem CID 54801671) has the molecular formula C18H22ClNO2 and a molecular weight of 319.83 g/mol. Its IUPAC name is 2-butoxy-N-[2-(2-chlorophenoxy)ethyl]aniline.

Molecular Properties

Compound Name2-butoxy-N-[2-(2-chlorophenoxy)ethyl]aniline
PubChem CID54801671
Molecular FormulaC18H22ClNO2
Molecular Weight319.83 g/mol
Exact Mass319.13
IUPAC Name2-butoxy-N-[2-(2-chlorophenoxy)ethyl]aniline
SMILESCCCCOc1ccccc1NCCOc1ccccc1Cl
InChIInChI=1S/C18H22ClNO2/c1-2-3-13-21-18-11-7-5-9-16(18)20-12-14-22-17-10-6-4-8-15(17)19/h4-11,20H,2-3,12-14H2,1H3
InChIKeyKFBAAMLDLLREPZ-UHFFFAOYSA-N
XLogP5.01
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.83
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-(2-chlorophenoxy)ethyl]-2-(2-ethoxyethoxy)aniline
CID 54801723
N-[2-(2-chlorophenoxy)ethyl]-2-propan-2-yloxyaniline
CID 54802475
2-butoxy-N-[2-(3,5-dimethylphenoxy)ethyl]aniline
CID 54801700
N'-(2-butoxyphenyl)-N-ethylethane-1,2-diamine
CID 54808133
3-(2-chlorophenoxy)-N-propylpropan-1-amine
CID 29015603
N-[2-(2-butan-2-ylphenoxy)ethyl]-2-butoxyaniline
CID 54801693
4-(2-butoxyanilino)butan-1-ol
CID 54803446
1-[3-(2-chlorophenoxy)propyl]-3-(2-ethoxyphenyl)urea
CID 108883575
N-butyl-5-(2-chlorophenoxy)pentan-1-amine
CID 2247459
N-[2-(2-chlorophenoxy)ethyl]-4-propoxyaniline
CID 54798999
N'-(2-butoxyphenyl)-N-(4-methylphenyl)ethane-1,2-diamine
CID 54806850
N-[2-(2,4-dichlorophenoxy)ethyl]-2-(2-ethoxyethoxy)aniline
CID 54801778

Frequently Asked Questions

What is the IUPAC name of 2-butoxy-N-[2-(2-chlorophenoxy)ethyl]aniline?
The IUPAC name of 2-butoxy-N-[2-(2-chlorophenoxy)ethyl]aniline (CID 54801671) is 2-butoxy-N-[2-(2-chlorophenoxy)ethyl]aniline.
What is the SMILES notation for 2-butoxy-N-[2-(2-chlorophenoxy)ethyl]aniline?
The canonical SMILES for 2-butoxy-N-[2-(2-chlorophenoxy)ethyl]aniline is CCCCOc1ccccc1NCCOc1ccccc1Cl.
What is the InChIKey of 2-butoxy-N-[2-(2-chlorophenoxy)ethyl]aniline?
The InChIKey is KFBAAMLDLLREPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClNO2/c1-2-3-13-21-18-11-7-5-9-16(18)20-12-14-22-17-10-6-4-8-15(17)19/h4-11,20H,2-3,12-14H2,1H3.
What are the key properties of 2-butoxy-N-[2-(2-chlorophenoxy)ethyl]aniline?
2-butoxy-N-[2-(2-chlorophenoxy)ethyl]aniline has a molecular weight of 319.83 g/mol, XLogP of 5.01, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-N-[2-(2-chlorophenoxy)ethyl]aniline is sourced from PubChem (CID 54801671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).