5-chloro-2,4-dimethoxybenzene-1,3-diamine;2-(2,6-diaminophenoxy)ethanol;ethane

C18H29ClN4O4 — CID 144676064

IUPAC5-chloro-2,4-dimethoxybenzene-1,3-diamine;2-(2,6-diaminophenoxy)ethanol;ethane
SMILESCC.COc1c(N)cc(Cl)c(OC)c1N.Nc1cccc(N)c1OCCO
InChIInChI=1S/C8H11ClN2O2.C8H12N2O2.C2H6/c1-12-7-4(9)3-5(10)8(13-2)6(7)11;9-6-2-1-3-7(10)8(6)12-5-4-11;1-2/h3H,10-11H2,1-2H3;1-3,11H,4-5,9-10H2;1-2H3
InChIKeyZVBKSIQHOLXOPR-UHFFFAOYSA-N
MW400.91 g/mol
LogP2.77
Rot. Bonds5

About 5-chloro-2,4-dimethoxybenzene-1,3-diamine;2-(2,6-diaminophenoxy)ethanol;ethane

5-chloro-2,4-dimethoxybenzene-1,3-diamine;2-(2,6-diaminophenoxy)ethanol;ethane (PubChem CID 144676064) has the molecular formula C18H29ClN4O4 and a molecular weight of 400.91 g/mol. Its IUPAC name is 5-chloro-2,4-dimethoxybenzene-1,3-diamine;2-(2,6-diaminophenoxy)ethanol;ethane.

Molecular Properties

Compound Name5-chloro-2,4-dimethoxybenzene-1,3-diamine;2-(2,6-diaminophenoxy)ethanol;ethane
PubChem CID144676064
Molecular FormulaC18H29ClN4O4
Molecular Weight400.91 g/mol
Exact Mass400.19
IUPAC Name5-chloro-2,4-dimethoxybenzene-1,3-diamine;2-(2,6-diaminophenoxy)ethanol;ethane
SMILESCC.COc1c(N)cc(Cl)c(OC)c1N.Nc1cccc(N)c1OCCO
InChIInChI=1S/C8H11ClN2O2.C8H12N2O2.C2H6/c1-12-7-4(9)3-5(10)8(13-2)6(7)11;9-6-2-1-3-7(10)8(6)12-5-4-11;1-2/h3H,10-11H2,1-2H3;1-3,11H,4-5,9-10H2;1-2H3
InChIKeyZVBKSIQHOLXOPR-UHFFFAOYSA-N
XLogP2.77
TPSA152.00 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.91
LogP ≤ 52.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-2-methoxyaniline;hydrochloride
CID 17233805
2-(2,6-dichloro-4-methylphenoxy)ethanol
CID 21396902
3-chloro-2-(2-fluoroethoxy)aniline
CID 107715740
3-chloro-2-propoxyaniline
CID 14618927
2-[(3-amino-5-chloro-4-pyridinyl)oxy]ethanol
CID 130520470
2-[4-amino-2-(2-hydroxyethoxy)-3-methylphenoxy]ethanol
CID 146405993
2-(2-aminoethoxy)-3-chloroaniline
CID 122439573
2-[2-(2-hydroxyethoxy)-3-methylphenoxy]ethanol
CID 139797700
methyl 4-(2-amino-6-chlorophenoxy)butanoate
CID 107715861
3-chloro-2-[(3,4,5-trimethoxyphenyl)methoxy]aniline
CID 19624482
4-(2-amino-6-chlorophenoxy)-2-methylbutan-2-ol
CID 107715982
3,5-dichloro-2-methoxyaniline
CID 11217747

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2,4-dimethoxybenzene-1,3-diamine;2-(2,6-diaminophenoxy)ethanol;ethane?
The IUPAC name of 5-chloro-2,4-dimethoxybenzene-1,3-diamine;2-(2,6-diaminophenoxy)ethanol;ethane (CID 144676064) is 5-chloro-2,4-dimethoxybenzene-1,3-diamine;2-(2,6-diaminophenoxy)ethanol;ethane.
What is the SMILES notation for 5-chloro-2,4-dimethoxybenzene-1,3-diamine;2-(2,6-diaminophenoxy)ethanol;ethane?
The canonical SMILES for 5-chloro-2,4-dimethoxybenzene-1,3-diamine;2-(2,6-diaminophenoxy)ethanol;ethane is CC.COc1c(N)cc(Cl)c(OC)c1N.Nc1cccc(N)c1OCCO.
What is the InChIKey of 5-chloro-2,4-dimethoxybenzene-1,3-diamine;2-(2,6-diaminophenoxy)ethanol;ethane?
The InChIKey is ZVBKSIQHOLXOPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClN2O2.C8H12N2O2.C2H6/c1-12-7-4(9)3-5(10)8(13-2)6(7)11;9-6-2-1-3-7(10)8(6)12-5-4-11;1-2/h3H,10-11H2,1-2H3;1-3,11H,4-5,9-10H2;1-2H3.
What are the key properties of 5-chloro-2,4-dimethoxybenzene-1,3-diamine;2-(2,6-diaminophenoxy)ethanol;ethane?
5-chloro-2,4-dimethoxybenzene-1,3-diamine;2-(2,6-diaminophenoxy)ethanol;ethane has a molecular weight of 400.91 g/mol, XLogP of 2.77, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2,4-dimethoxybenzene-1,3-diamine;2-(2,6-diaminophenoxy)ethanol;ethane is sourced from PubChem (CID 144676064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).