4-chloro-N-[2-(4-propoxyphenoxy)ethyl]aniline

C17H20ClNO2 — CID 63517333

IUPAC4-chloro-N-[2-(4-propoxyphenoxy)ethyl]aniline
SMILESCCCOc1ccc(OCCNc2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H20ClNO2/c1-2-12-20-16-7-9-17(10-8-16)21-13-11-19-15-5-3-14(18)4-6-15/h3-10,19H,2,11-13H2,1H3
InChIKeyJJXHQKIEIADATK-UHFFFAOYSA-N
MW305.81 g/mol
LogP4.62
Rot. Bonds8

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

4-chloro-N-[2-(4-propoxyphenoxy)ethyl]aniline (PubChem CID 63517333) has the molecular formula C17H20ClNO2 and a molecular weight of 305.81 g/mol. Its IUPAC name is 4-chloro-N-[2-(4-propoxyphenoxy)ethyl]aniline.

Molecular Properties

Compound Name4-chloro-N-[2-(4-propoxyphenoxy)ethyl]aniline
PubChem CID63517333
Molecular FormulaC17H20ClNO2
Molecular Weight305.81 g/mol
Exact Mass305.12
IUPAC Name4-chloro-N-[2-(4-propoxyphenoxy)ethyl]aniline
SMILESCCCOc1ccc(OCCNc2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H20ClNO2/c1-2-12-20-16-7-9-17(10-8-16)21-13-11-19-15-5-3-14(18)4-6-15/h3-10,19H,2,11-13H2,1H3
InChIKeyJJXHQKIEIADATK-UHFFFAOYSA-N
XLogP4.62
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.81
LogP ≤ 54.62
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'-(4-chlorophenyl)-N-(4-propoxyphenyl)ethane-1,2-diamine
CID 54806067
N-[2-(4-methylphenoxy)ethyl]-4-propoxyaniline
CID 54799087
4-methyl-N-[2-(4-propoxyphenoxy)ethyl]aniline
CID 63517332
N-(2-phenoxyethyl)-4-propoxyaniline
CID 54799062
N-[2-(2-chlorophenoxy)ethyl]-4-propoxyaniline
CID 54798999
1-N-[2-(4-chlorophenoxy)ethyl]-4-N,4-N-dimethylbenzene-1,4-diamine
CID 82096386
1-[4-[2-(4-chlorophenoxy)ethylamino]phenyl]ethanone
CID 82095847
methyl 4-[2-(4-chloroanilino)ethoxy]benzoate
CID 15086593
4-butoxy-N-[2-(4-chloro-2-methylphenoxy)ethyl]aniline
CID 54799222
4-chloro-N-[2-[(6-methyl-3-pyridinyl)oxy]ethyl]aniline
CID 55092712
N-(2-methylsulfonylethyl)-4-propoxyaniline
CID 62327463
4-butoxy-N-butylaniline
CID 15112153

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-(4-propoxyphenoxy)ethyl]aniline?
The IUPAC name of 4-chloro-N-[2-(4-propoxyphenoxy)ethyl]aniline (CID 63517333) is 4-chloro-N-[2-(4-propoxyphenoxy)ethyl]aniline.
What is the SMILES notation for 4-chloro-N-[2-(4-propoxyphenoxy)ethyl]aniline?
The canonical SMILES for 4-chloro-N-[2-(4-propoxyphenoxy)ethyl]aniline is CCCOc1ccc(OCCNc2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-chloro-N-[2-(4-propoxyphenoxy)ethyl]aniline?
The InChIKey is JJXHQKIEIADATK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClNO2/c1-2-12-20-16-7-9-17(10-8-16)21-13-11-19-15-5-3-14(18)4-6-15/h3-10,19H,2,11-13H2,1H3.
What are the key properties of 4-chloro-N-[2-(4-propoxyphenoxy)ethyl]aniline?
4-chloro-N-[2-(4-propoxyphenoxy)ethyl]aniline has a molecular weight of 305.81 g/mol, XLogP of 4.62, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-(4-propoxyphenoxy)ethyl]aniline is sourced from PubChem (CID 63517333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).