4-chloro-1-N-ethyl-5-[2-(2-methoxyethoxy)ethoxy]benzene-1,2-diamine

C13H21ClN2O3 — CID 118213596

IUPAC4-chloro-1-N-ethyl-5-[2-(2-methoxyethoxy)ethoxy]benzene-1,2-diamine
SMILESCCNc1cc(OCCOCCOC)c(Cl)cc1N
InChIInChI=1S/C13H21ClN2O3/c1-3-16-12-9-13(10(14)8-11(12)15)19-7-6-18-5-4-17-2/h8-9,16H,3-7,15H2,1-2H3
InChIKeyOHWXURKJXQMMQD-UHFFFAOYSA-N
MW288.78 g/mol
LogP2.40
Rot. Bonds9

About 4-chloro-1-N-ethyl-5-[2-(2-methoxyethoxy)ethoxy]benzene-1,2-diamine

4-chloro-1-N-ethyl-5-[2-(2-methoxyethoxy)ethoxy]benzene-1,2-diamine (PubChem CID 118213596) has the molecular formula C13H21ClN2O3 and a molecular weight of 288.78 g/mol. Its IUPAC name is 4-chloro-1-N-ethyl-5-[2-(2-methoxyethoxy)ethoxy]benzene-1,2-diamine.

Molecular Properties

Compound Name4-chloro-1-N-ethyl-5-[2-(2-methoxyethoxy)ethoxy]benzene-1,2-diamine
PubChem CID118213596
Molecular FormulaC13H21ClN2O3
Molecular Weight288.78 g/mol
Exact Mass288.12
IUPAC Name4-chloro-1-N-ethyl-5-[2-(2-methoxyethoxy)ethoxy]benzene-1,2-diamine
SMILESCCNc1cc(OCCOCCOC)c(Cl)cc1N
InChIInChI=1S/C13H21ClN2O3/c1-3-16-12-9-13(10(14)8-11(12)15)19-7-6-18-5-4-17-2/h8-9,16H,3-7,15H2,1-2H3
InChIKeyOHWXURKJXQMMQD-UHFFFAOYSA-N
XLogP2.40
TPSA65.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.78
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-5-fluoro-1-N-[3-(2-methoxyethoxy)propyl]benzene-1,2-diamine
CID 114097566
4-ethoxy-5-fluoro-2-N-[2-(2-methoxyethoxy)ethyl]benzene-1,2-diamine
CID 63594479
2-[[2,4-dichloro-5-(2-methoxyethoxy)anilino]methylidene]propanedinitrile
CID 168545114
4-butoxy-5-chloro-2-methoxyaniline
CID 131848144
5-amino-2-chloro-N-ethyl-4-(ethylamino)benzamide
CID 112756977
5-chloro-2-[2-(3-methoxypropoxy)ethoxy]aniline
CID 103176787
5-fluoro-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]aniline
CID 104559855
2,6-dichloro-1-N-[2-(2-methoxyethoxy)ethyl]benzene-1,4-diamine
CID 106890231
4-amino-N-ethyl-2-[2-(2-methoxyethoxy)ethoxy]benzamide
CID 104559956
[2,4-dichloro-5-(2-methoxyethoxy)phenyl]boronic acid
CID 53216451
6-N-ethyl-4-N-[2-(2-methoxyethoxy)ethyl]pyrimidine-4,6-diamine
CID 80813222
3-[2-(2-methoxyethoxy)ethoxy]-2-N-methylbenzene-1,2-diamine
CID 143666027

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-N-ethyl-5-[2-(2-methoxyethoxy)ethoxy]benzene-1,2-diamine?
The IUPAC name of 4-chloro-1-N-ethyl-5-[2-(2-methoxyethoxy)ethoxy]benzene-1,2-diamine (CID 118213596) is 4-chloro-1-N-ethyl-5-[2-(2-methoxyethoxy)ethoxy]benzene-1,2-diamine.
What is the SMILES notation for 4-chloro-1-N-ethyl-5-[2-(2-methoxyethoxy)ethoxy]benzene-1,2-diamine?
The canonical SMILES for 4-chloro-1-N-ethyl-5-[2-(2-methoxyethoxy)ethoxy]benzene-1,2-diamine is CCNc1cc(OCCOCCOC)c(Cl)cc1N.
What is the InChIKey of 4-chloro-1-N-ethyl-5-[2-(2-methoxyethoxy)ethoxy]benzene-1,2-diamine?
The InChIKey is OHWXURKJXQMMQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN2O3/c1-3-16-12-9-13(10(14)8-11(12)15)19-7-6-18-5-4-17-2/h8-9,16H,3-7,15H2,1-2H3.
What are the key properties of 4-chloro-1-N-ethyl-5-[2-(2-methoxyethoxy)ethoxy]benzene-1,2-diamine?
4-chloro-1-N-ethyl-5-[2-(2-methoxyethoxy)ethoxy]benzene-1,2-diamine has a molecular weight of 288.78 g/mol, XLogP of 2.40, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-N-ethyl-5-[2-(2-methoxyethoxy)ethoxy]benzene-1,2-diamine is sourced from PubChem (CID 118213596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).