2-chloro-5-ethoxybenzene-1,4-diamine;2,6-dichlorobenzene-1,4-diamine;2-ethoxy-5-methylbenzene-1,4-diamine;2-methoxy-5-methylbenzene-1,4-diamine

C31H43Cl3N8O3 — CID 160675770

IUPAC2-chloro-5-ethoxybenzene-1,4-diamine;2,6-dichlorobenzene-1,4-diamine;2-ethoxy-5-methylbenzene-1,4-diamine;2-methoxy-5-methylbenzene-1,4-diamine
SMILESCCOc1cc(N)c(C)cc1N.CCOc1cc(N)c(Cl)cc1N.COc1cc(N)c(C)cc1N.Nc1cc(Cl)c(N)c(Cl)c1
InChIInChI=1S/C9H14N2O.C8H11ClN2O.C8H12N2O.C6H6Cl2N2/c1-3-12-9-5-7(10)6(2)4-8(9)11;1-2-12-8-4-6(10)5(9)3-7(8)11;1-5-3-7(10)8(11-2)4-6(5)9;7-4-1-3(9)2-5(8)6(4)10/h4-5H,3,10-11H2,1-2H3;3-4H,2,10-11H2,1H3;3-4H,9-10H2,1-2H3;1-2H,9-10H2
InChIKeyRNMTXFPMQYMHQL-UHFFFAOYSA-N
MW682.10 g/mol
LogP6.79
Rot. Bonds5

About 2-chloro-5-ethoxybenzene-1,4-diamine;2,6-dichlorobenzene-1,4-diamine;2-ethoxy-5-methylbenzene-1,4-diamine;2-methoxy-5-methylbenzene-1,4-diamine

2-chloro-5-ethoxybenzene-1,4-diamine;2,6-dichlorobenzene-1,4-diamine;2-ethoxy-5-methylbenzene-1,4-diamine;2-methoxy-5-methylbenzene-1,4-diamine (PubChem CID 160675770) has the molecular formula C31H43Cl3N8O3 and a molecular weight of 682.10 g/mol. Its IUPAC name is 2-chloro-5-ethoxybenzene-1,4-diamine;2,6-dichlorobenzene-1,4-diamine;2-ethoxy-5-methylbenzene-1,4-diamine;2-methoxy-5-methylbenzene-1,4-diamine.

Molecular Properties

Compound Name2-chloro-5-ethoxybenzene-1,4-diamine;2,6-dichlorobenzene-1,4-diamine;2-ethoxy-5-methylbenzene-1,4-diamine;2-methoxy-5-methylbenzene-1,4-diamine
PubChem CID160675770
Molecular FormulaC31H43Cl3N8O3
Molecular Weight682.10 g/mol
Exact Mass680.25
IUPAC Name2-chloro-5-ethoxybenzene-1,4-diamine;2,6-dichlorobenzene-1,4-diamine;2-ethoxy-5-methylbenzene-1,4-diamine;2-methoxy-5-methylbenzene-1,4-diamine
SMILESCCOc1cc(N)c(C)cc1N.CCOc1cc(N)c(Cl)cc1N.COc1cc(N)c(C)cc1N.Nc1cc(Cl)c(N)c(Cl)c1
InChIInChI=1S/C9H14N2O.C8H11ClN2O.C8H12N2O.C6H6Cl2N2/c1-3-12-9-5-7(10)6(2)4-8(9)11;1-2-12-8-4-6(10)5(9)3-7(8)11;1-5-3-7(10)8(11-2)4-6(5)9;7-4-1-3(9)2-5(8)6(4)10/h4-5H,3,10-11H2,1-2H3;3-4H,2,10-11H2,1H3;3-4H,9-10H2,1-2H3;1-2H,9-10H2
InChIKeyRNMTXFPMQYMHQL-UHFFFAOYSA-N
XLogP6.79
TPSA235.85 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500682.10
LogP ≤ 56.79
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-ethoxybenzene-1,4-diamine;2,6-dichlorobenzene-1,4-diamine;2-ethoxy-5-methylbenzene-1,4-diamine;2-methoxy-5-methylbenzene-1,4-diamine?
The IUPAC name of 2-chloro-5-ethoxybenzene-1,4-diamine;2,6-dichlorobenzene-1,4-diamine;2-ethoxy-5-methylbenzene-1,4-diamine;2-methoxy-5-methylbenzene-1,4-diamine (CID 160675770) is 2-chloro-5-ethoxybenzene-1,4-diamine;2,6-dichlorobenzene-1,4-diamine;2-ethoxy-5-methylbenzene-1,4-diamine;2-methoxy-5-methylbenzene-1,4-diamine.
What is the SMILES notation for 2-chloro-5-ethoxybenzene-1,4-diamine;2,6-dichlorobenzene-1,4-diamine;2-ethoxy-5-methylbenzene-1,4-diamine;2-methoxy-5-methylbenzene-1,4-diamine?
The canonical SMILES for 2-chloro-5-ethoxybenzene-1,4-diamine;2,6-dichlorobenzene-1,4-diamine;2-ethoxy-5-methylbenzene-1,4-diamine;2-methoxy-5-methylbenzene-1,4-diamine is CCOc1cc(N)c(C)cc1N.CCOc1cc(N)c(Cl)cc1N.COc1cc(N)c(C)cc1N.Nc1cc(Cl)c(N)c(Cl)c1.
What is the InChIKey of 2-chloro-5-ethoxybenzene-1,4-diamine;2,6-dichlorobenzene-1,4-diamine;2-ethoxy-5-methylbenzene-1,4-diamine;2-methoxy-5-methylbenzene-1,4-diamine?
The InChIKey is RNMTXFPMQYMHQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O.C8H11ClN2O.C8H12N2O.C6H6Cl2N2/c1-3-12-9-5-7(10)6(2)4-8(9)11;1-2-12-8-4-6(10)5(9)3-7(8)11;1-5-3-7(10)8(11-2)4-6(5)9;7-4-1-3(9)2-5(8)6(4)10/h4-5H,3,10-11H2,1-2H3;3-4H,2,10-11H2,1H3;3-4H,9-10H2,1-2H3;1-2H,9-10H2.
What are the key properties of 2-chloro-5-ethoxybenzene-1,4-diamine;2,6-dichlorobenzene-1,4-diamine;2-ethoxy-5-methylbenzene-1,4-diamine;2-methoxy-5-methylbenzene-1,4-diamine?
2-chloro-5-ethoxybenzene-1,4-diamine;2,6-dichlorobenzene-1,4-diamine;2-ethoxy-5-methylbenzene-1,4-diamine;2-methoxy-5-methylbenzene-1,4-diamine has a molecular weight of 682.10 g/mol, XLogP of 6.79, 5 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-ethoxybenzene-1,4-diamine;2,6-dichlorobenzene-1,4-diamine;2-ethoxy-5-methylbenzene-1,4-diamine;2-methoxy-5-methylbenzene-1,4-diamine is sourced from PubChem (CID 160675770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).