5-[(3,4-dichlorophenoxy)methyl]benzene-1,3-diamine

C13H12Cl2N2O — CID 18763424

IUPAC5-[(3,4-dichlorophenoxy)methyl]benzene-1,3-diamine
SMILESNc1cc(N)cc(COc2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C13H12Cl2N2O/c14-12-2-1-11(6-13(12)15)18-7-8-3-9(16)5-10(17)4-8/h1-6H,7,16-17H2
InChIKeyFHHFHITYTAQPAD-UHFFFAOYSA-N
MW283.16 g/mol
LogP3.74
Rot. Bonds3

About 5-[(3,4-dichlorophenoxy)methyl]benzene-1,3-diamine

5-[(3,4-dichlorophenoxy)methyl]benzene-1,3-diamine (PubChem CID 18763424) has the molecular formula C13H12Cl2N2O and a molecular weight of 283.16 g/mol. Its IUPAC name is 5-[(3,4-dichlorophenoxy)methyl]benzene-1,3-diamine.

Molecular Properties

Compound Name5-[(3,4-dichlorophenoxy)methyl]benzene-1,3-diamine
PubChem CID18763424
Molecular FormulaC13H12Cl2N2O
Molecular Weight283.16 g/mol
Exact Mass282.03
IUPAC Name5-[(3,4-dichlorophenoxy)methyl]benzene-1,3-diamine
SMILESNc1cc(N)cc(COc2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C13H12Cl2N2O/c14-12-2-1-11(6-13(12)15)18-7-8-3-9(16)5-10(17)4-8/h1-6H,7,16-17H2
InChIKeyFHHFHITYTAQPAD-UHFFFAOYSA-N
XLogP3.74
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.16
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-5-[(3,4-dichlorophenoxy)methyl]aniline
CID 63460490
4-[(3,4-dichlorophenoxy)methyl]pyridin-2-amine
CID 62466575
6-[(3,4-dichlorophenoxy)methyl]-1,3,5-triazine-2,4-diamine
CID 9137860
[4-[(3,4-dichlorophenyl)methoxy]phenyl]methanamine
CID 22687493
3-[(3,4-dichlorophenoxy)methyl]-1,2-oxazol-5-amine
CID 82089694
1,2-dichloro-4-[[4-(chloromethyl)phenoxy]methyl]benzene
CID 22280207
2-chloro-5-[(3-chloro-4-fluorophenoxy)methyl]aniline
CID 63880017
2-chloro-4-[(4-chloro-3-fluorophenyl)methoxy]aniline
CID 107878038
5-bromo-2-[(3,4-dichlorophenoxy)methyl]aniline
CID 114380825
3-bromo-2-[(3,4-dichlorophenoxy)methyl]aniline
CID 63460309
4-(bromomethoxy)-1,2-dichlorobenzene
CID 22961270
4-[(4-aminophenyl)methoxy]-2-chlorobenzonitrile
CID 62945870

Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-dichlorophenoxy)methyl]benzene-1,3-diamine?
The IUPAC name of 5-[(3,4-dichlorophenoxy)methyl]benzene-1,3-diamine (CID 18763424) is 5-[(3,4-dichlorophenoxy)methyl]benzene-1,3-diamine.
What is the SMILES notation for 5-[(3,4-dichlorophenoxy)methyl]benzene-1,3-diamine?
The canonical SMILES for 5-[(3,4-dichlorophenoxy)methyl]benzene-1,3-diamine is Nc1cc(N)cc(COc2ccc(Cl)c(Cl)c2)c1.
What is the InChIKey of 5-[(3,4-dichlorophenoxy)methyl]benzene-1,3-diamine?
The InChIKey is FHHFHITYTAQPAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl2N2O/c14-12-2-1-11(6-13(12)15)18-7-8-3-9(16)5-10(17)4-8/h1-6H,7,16-17H2.
What are the key properties of 5-[(3,4-dichlorophenoxy)methyl]benzene-1,3-diamine?
5-[(3,4-dichlorophenoxy)methyl]benzene-1,3-diamine has a molecular weight of 283.16 g/mol, XLogP of 3.74, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,4-dichlorophenoxy)methyl]benzene-1,3-diamine is sourced from PubChem (CID 18763424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).