2-chloro-4-N-[2-[2-(dimethylamino)ethoxy]ethyl]-5-methylbenzene-1,4-diamine

C13H22ClN3O — CID 114126977

IUPAC2-chloro-4-N-[2-[2-(dimethylamino)ethoxy]ethyl]-5-methylbenzene-1,4-diamine
SMILESCc1cc(N)c(Cl)cc1NCCOCCN(C)C
InChIInChI=1S/C13H22ClN3O/c1-10-8-12(15)11(14)9-13(10)16-4-6-18-7-5-17(2)3/h8-9,16H,4-7,15H2,1-3H3
InChIKeyXDXKFEFMZCGPSV-UHFFFAOYSA-N
MW271.79 g/mol
LogP2.22
Rot. Bonds7

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

2-chloro-4-N-[2-[2-(dimethylamino)ethoxy]ethyl]-5-methylbenzene-1,4-diamine (PubChem CID 114126977) has the molecular formula C13H22ClN3O and a molecular weight of 271.79 g/mol. Its IUPAC name is 2-chloro-4-N-[2-[2-(dimethylamino)ethoxy]ethyl]-5-methylbenzene-1,4-diamine.

Molecular Properties

Compound Name2-chloro-4-N-[2-[2-(dimethylamino)ethoxy]ethyl]-5-methylbenzene-1,4-diamine
PubChem CID114126977
Molecular FormulaC13H22ClN3O
Molecular Weight271.79 g/mol
Exact Mass271.15
IUPAC Name2-chloro-4-N-[2-[2-(dimethylamino)ethoxy]ethyl]-5-methylbenzene-1,4-diamine
SMILESCc1cc(N)c(Cl)cc1NCCOCCN(C)C
InChIInChI=1S/C13H22ClN3O/c1-10-8-12(15)11(14)9-13(10)16-4-6-18-7-5-17(2)3/h8-9,16H,4-7,15H2,1-3H3
InChIKeyXDXKFEFMZCGPSV-UHFFFAOYSA-N
XLogP2.22
TPSA50.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.79
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-chloro-5-methyl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzene-1,4-diamine
CID 115554980
2-chloro-5-methyl-4-N-(2-propan-2-yloxyethyl)benzene-1,4-diamine
CID 104758729
2-chloro-5-methyl-4-N-[3-[methyl(propan-2-yl)amino]propyl]benzene-1,4-diamine
CID 106036404
1-N-[2-[2-(dimethylamino)ethoxy]ethyl]benzene-1,2,4-triamine
CID 90053318
4-N-[2-[butan-2-yl(methyl)amino]ethyl]-2-chloro-5-methylbenzene-1,4-diamine
CID 114133149
2-chloro-5-methyl-4-N-[3-(2-methylpropoxy)propyl]benzene-1,4-diamine
CID 114097532
2-chloro-5-methyl-4-N-(3-methylbutyl)benzene-1,4-diamine
CID 115554438
1-N-[2-[2-(dimethylamino)ethoxy]ethyl]-4-methoxybenzene-1,2-diamine
CID 114126972
2-chloro-5-methyl-4-N-octylbenzene-1,4-diamine
CID 115566164
methyl 3-(4-amino-5-chloro-2-methylanilino)propanoate
CID 115554656
3-[2-[2-(dimethylamino)ethoxy]ethylamino]cyclobut-3-ene-1,2-dithione
CID 155599564
2-chloro-4-N-[2-[2-(dimethylamino)ethoxy]ethyl]pyrimidine-4,5-diamine
CID 114126982

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-N-[2-[2-(dimethylamino)ethoxy]ethyl]-5-methylbenzene-1,4-diamine?
The IUPAC name of 2-chloro-4-N-[2-[2-(dimethylamino)ethoxy]ethyl]-5-methylbenzene-1,4-diamine (CID 114126977) is 2-chloro-4-N-[2-[2-(dimethylamino)ethoxy]ethyl]-5-methylbenzene-1,4-diamine.
What is the SMILES notation for 2-chloro-4-N-[2-[2-(dimethylamino)ethoxy]ethyl]-5-methylbenzene-1,4-diamine?
The canonical SMILES for 2-chloro-4-N-[2-[2-(dimethylamino)ethoxy]ethyl]-5-methylbenzene-1,4-diamine is Cc1cc(N)c(Cl)cc1NCCOCCN(C)C.
What is the InChIKey of 2-chloro-4-N-[2-[2-(dimethylamino)ethoxy]ethyl]-5-methylbenzene-1,4-diamine?
The InChIKey is XDXKFEFMZCGPSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClN3O/c1-10-8-12(15)11(14)9-13(10)16-4-6-18-7-5-17(2)3/h8-9,16H,4-7,15H2,1-3H3.
What are the key properties of 2-chloro-4-N-[2-[2-(dimethylamino)ethoxy]ethyl]-5-methylbenzene-1,4-diamine?
2-chloro-4-N-[2-[2-(dimethylamino)ethoxy]ethyl]-5-methylbenzene-1,4-diamine has a molecular weight of 271.79 g/mol, XLogP of 2.22, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-N-[2-[2-(dimethylamino)ethoxy]ethyl]-5-methylbenzene-1,4-diamine is sourced from PubChem (CID 114126977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).