4-[2-chloro-4-(1,3-dioxolan-2-yl)phenoxy]benzene-1,2-diamine;ethane

C17H21ClN2O3 — CID 143445579

IUPAC4-[2-chloro-4-(1,3-dioxolan-2-yl)phenoxy]benzene-1,2-diamine;ethane
SMILESCC.Nc1ccc(Oc2ccc(C3OCCO3)cc2Cl)cc1N
InChIInChI=1S/C15H15ClN2O3.C2H6/c16-11-7-9(15-19-5-6-20-15)1-4-14(11)21-10-2-3-12(17)13(18)8-10;1-2/h1-4,7-8,15H,5-6,17-18H2;1-2H3
InChIKeyQMZYFIKPLQIZRX-UHFFFAOYSA-N
MW336.82 g/mol
LogP4.37
Rot. Bonds3

About 4-[2-chloro-4-(1,3-dioxolan-2-yl)phenoxy]benzene-1,2-diamine;ethane

4-[2-chloro-4-(1,3-dioxolan-2-yl)phenoxy]benzene-1,2-diamine;ethane (PubChem CID 143445579) has the molecular formula C17H21ClN2O3 and a molecular weight of 336.82 g/mol. Its IUPAC name is 4-[2-chloro-4-(1,3-dioxolan-2-yl)phenoxy]benzene-1,2-diamine;ethane.

Molecular Properties

Compound Name4-[2-chloro-4-(1,3-dioxolan-2-yl)phenoxy]benzene-1,2-diamine;ethane
PubChem CID143445579
Molecular FormulaC17H21ClN2O3
Molecular Weight336.82 g/mol
Exact Mass336.12
IUPAC Name4-[2-chloro-4-(1,3-dioxolan-2-yl)phenoxy]benzene-1,2-diamine;ethane
SMILESCC.Nc1ccc(Oc2ccc(C3OCCO3)cc2Cl)cc1N
InChIInChI=1S/C15H15ClN2O3.C2H6/c16-11-7-9(15-19-5-6-20-15)1-4-14(11)21-10-2-3-12(17)13(18)8-10;1-2/h1-4,7-8,15H,5-6,17-18H2;1-2H3
InChIKeyQMZYFIKPLQIZRX-UHFFFAOYSA-N
XLogP4.37
TPSA79.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.82
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[2-chloro-4-(1,3-dioxolan-2-yl)phenoxy]pyridine-2-carboxamide
CID 59730008
4-(4-bromo-2-chlorophenoxy)benzene-1,2-diamine
CID 106748354
4-(2,4,5-trichlorophenoxy)benzene-1,2-diamine
CID 106748304
4-(2-chloro-4-ethylphenoxy)aniline
CID 22413866
2-[3-methoxy-4-(3-nitrophenoxy)phenyl]-1,3-dioxolane
CID 141174842
4-(2,4-dichlorophenoxy)-2-ethoxyaniline
CID 63675211
4-[4-[2-[4-(4-aminophenoxy)-3-chlorophenyl]ethyl]-2-chlorophenoxy]aniline
CID 57316904
4-(2-chloro-4-methylphenoxy)-2-propan-2-yloxyaniline
CID 83002698
3-chloro-4-(4-propan-2-ylphenoxy)aniline
CID 26189720
1-[2-amino-5-(2-chloro-4-methylphenoxy)phenyl]ethanone
CID 104613311
5-(2-chloro-4-nitrophenoxy)-2-nitroaniline
CID 106752023
4-(2-chloro-4-fluorophenoxy)-2-ethoxyaniline
CID 63676750

Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-4-(1,3-dioxolan-2-yl)phenoxy]benzene-1,2-diamine;ethane?
The IUPAC name of 4-[2-chloro-4-(1,3-dioxolan-2-yl)phenoxy]benzene-1,2-diamine;ethane (CID 143445579) is 4-[2-chloro-4-(1,3-dioxolan-2-yl)phenoxy]benzene-1,2-diamine;ethane.
What is the SMILES notation for 4-[2-chloro-4-(1,3-dioxolan-2-yl)phenoxy]benzene-1,2-diamine;ethane?
The canonical SMILES for 4-[2-chloro-4-(1,3-dioxolan-2-yl)phenoxy]benzene-1,2-diamine;ethane is CC.Nc1ccc(Oc2ccc(C3OCCO3)cc2Cl)cc1N.
What is the InChIKey of 4-[2-chloro-4-(1,3-dioxolan-2-yl)phenoxy]benzene-1,2-diamine;ethane?
The InChIKey is QMZYFIKPLQIZRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O3.C2H6/c16-11-7-9(15-19-5-6-20-15)1-4-14(11)21-10-2-3-12(17)13(18)8-10;1-2/h1-4,7-8,15H,5-6,17-18H2;1-2H3.
What are the key properties of 4-[2-chloro-4-(1,3-dioxolan-2-yl)phenoxy]benzene-1,2-diamine;ethane?
4-[2-chloro-4-(1,3-dioxolan-2-yl)phenoxy]benzene-1,2-diamine;ethane has a molecular weight of 336.82 g/mol, XLogP of 4.37, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-4-(1,3-dioxolan-2-yl)phenoxy]benzene-1,2-diamine;ethane is sourced from PubChem (CID 143445579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).