N-[2-(2,4-dichlorophenoxy)propyl]-4-hexoxyaniline

C21H27Cl2NO2 — CID 54798821

IUPACN-[2-(2,4-dichlorophenoxy)propyl]-4-hexoxyaniline
SMILESCCCCCCOc1ccc(NCC(C)Oc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C21H27Cl2NO2/c1-3-4-5-6-13-25-19-10-8-18(9-11-19)24-15-16(2)26-21-12-7-17(22)14-20(21)23/h7-12,14,16,24H,3-6,13,15H2,1-2H3
InChIKeyZRGIZCGIQABEPJ-UHFFFAOYSA-N
MW396.36 g/mol
LogP6.83
Rot. Bonds11

About N-[2-(2,4-dichlorophenoxy)propyl]-4-hexoxyaniline

N-[2-(2,4-dichlorophenoxy)propyl]-4-hexoxyaniline (PubChem CID 54798821) has the molecular formula C21H27Cl2NO2 and a molecular weight of 396.36 g/mol. Its IUPAC name is N-[2-(2,4-dichlorophenoxy)propyl]-4-hexoxyaniline.

Molecular Properties

Compound NameN-[2-(2,4-dichlorophenoxy)propyl]-4-hexoxyaniline
PubChem CID54798821
Molecular FormulaC21H27Cl2NO2
Molecular Weight396.36 g/mol
Exact Mass395.14
IUPAC NameN-[2-(2,4-dichlorophenoxy)propyl]-4-hexoxyaniline
SMILESCCCCCCOc1ccc(NCC(C)Oc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C21H27Cl2NO2/c1-3-4-5-6-13-25-19-10-8-18(9-11-19)24-15-16(2)26-21-12-7-17(22)14-20(21)23/h7-12,14,16,24H,3-6,13,15H2,1-2H3
InChIKeyZRGIZCGIQABEPJ-UHFFFAOYSA-N
XLogP6.83
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.36
LogP ≤ 56.83
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

4-butoxy-N-[2-(2,4-dichlorophenoxy)propyl]aniline
CID 54799235
N-[2-(2,4-dichlorophenoxy)propyl]-4-(2-ethoxyethoxy)aniline
CID 54801144
2-(2,4-dichlorophenoxy)-N-(4-heptoxyphenyl)propanamide
CID 4951504
4-hexoxy-N-[2-(4-methoxyphenoxy)propyl]aniline
CID 54798778
4-hexoxy-N-[2-(4-methylphenoxy)propyl]aniline
CID 54798872
4-hexoxy-N-[2-(3-methylphenoxy)propyl]aniline
CID 54798879
N-[2-(2,4-dichlorophenoxy)propyl]-2-(2-phenoxyethoxy)aniline
CID 54801086
1-N-(4-hexoxyphenyl)-3-methylbutane-1,2-diamine
CID 83961469
N-[(4-chlorophenyl)methyl]-4-heptoxyaniline
CID 54799311
N'-(3-chlorophenyl)-N-(4-hexoxyphenyl)ethane-1,2-diamine
CID 54806277
N-[(3-chlorophenyl)methyl]-4-hexoxyaniline
CID 54798771
4-butoxy-N-[2-(4-chloro-2-methylphenoxy)ethyl]aniline
CID 54799222

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,4-dichlorophenoxy)propyl]-4-hexoxyaniline?
The IUPAC name of N-[2-(2,4-dichlorophenoxy)propyl]-4-hexoxyaniline (CID 54798821) is N-[2-(2,4-dichlorophenoxy)propyl]-4-hexoxyaniline.
What is the SMILES notation for N-[2-(2,4-dichlorophenoxy)propyl]-4-hexoxyaniline?
The canonical SMILES for N-[2-(2,4-dichlorophenoxy)propyl]-4-hexoxyaniline is CCCCCCOc1ccc(NCC(C)Oc2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of N-[2-(2,4-dichlorophenoxy)propyl]-4-hexoxyaniline?
The InChIKey is ZRGIZCGIQABEPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27Cl2NO2/c1-3-4-5-6-13-25-19-10-8-18(9-11-19)24-15-16(2)26-21-12-7-17(22)14-20(21)23/h7-12,14,16,24H,3-6,13,15H2,1-2H3.
What are the key properties of N-[2-(2,4-dichlorophenoxy)propyl]-4-hexoxyaniline?
N-[2-(2,4-dichlorophenoxy)propyl]-4-hexoxyaniline has a molecular weight of 396.36 g/mol, XLogP of 6.83, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,4-dichlorophenoxy)propyl]-4-hexoxyaniline is sourced from PubChem (CID 54798821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).