2-chloro-4-[(3-chlorophenoxy)methyl]aniline

C13H11Cl2NO — CID 117220338

IUPAC2-chloro-4-[(3-chlorophenoxy)methyl]aniline
SMILESNc1ccc(COc2cccc(Cl)c2)cc1Cl
InChIInChI=1S/C13H11Cl2NO/c14-10-2-1-3-11(7-10)17-8-9-4-5-13(16)12(15)6-9/h1-7H,8,16H2
InChIKeyKFSJJXCOAKANLL-UHFFFAOYSA-N
MW268.14 g/mol
LogP4.15
Rot. Bonds3

About 2-chloro-4-[(3-chlorophenoxy)methyl]aniline

2-chloro-4-[(3-chlorophenoxy)methyl]aniline (PubChem CID 117220338) has the molecular formula C13H11Cl2NO and a molecular weight of 268.14 g/mol. Its IUPAC name is 2-chloro-4-[(3-chlorophenoxy)methyl]aniline.

Molecular Properties

Compound Name2-chloro-4-[(3-chlorophenoxy)methyl]aniline
PubChem CID117220338
Molecular FormulaC13H11Cl2NO
Molecular Weight268.14 g/mol
Exact Mass267.02
IUPAC Name2-chloro-4-[(3-chlorophenoxy)methyl]aniline
SMILESNc1ccc(COc2cccc(Cl)c2)cc1Cl
InChIInChI=1S/C13H11Cl2NO/c14-10-2-1-3-11(7-10)17-8-9-4-5-13(16)12(15)6-9/h1-7H,8,16H2
InChIKeyKFSJJXCOAKANLL-UHFFFAOYSA-N
XLogP4.15
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.14
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-4-[(3-methoxyphenoxy)methyl]aniline
CID 117220355
4-[(3-chlorophenoxy)methyl]-1,2-dimethylbenzene
CID 64764553
1-chloro-3-[(4-methylphenyl)methoxy]benzene
CID 60627875
1-chloro-3-[(3-methoxyphenyl)methoxy]benzene
CID 60627845
2-chloro-4-[(4-chloro-3-fluorophenyl)methoxy]aniline
CID 107878038
2-chloro-4-[(4-methoxyphenyl)methoxy]aniline
CID 62113615
2-amino-5-[(3-chlorophenyl)methoxy]benzoic acid
CID 65125909
2-chloro-1-fluoro-4-[(3-fluorophenoxy)methyl]benzene
CID 103041739
5-[(3-chlorophenoxy)methyl]-2,3-dihydro-1H-isoindole
CID 115104574
[3-[(3-chlorophenyl)methoxy]phenyl]methanol
CID 28562037
4-[(4-tert-butylphenyl)methoxy]-2-chloroaniline
CID 63404633
4-[(3-chlorophenoxy)methyl]benzohydrazide
CID 7022246

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(3-chlorophenoxy)methyl]aniline?
The IUPAC name of 2-chloro-4-[(3-chlorophenoxy)methyl]aniline (CID 117220338) is 2-chloro-4-[(3-chlorophenoxy)methyl]aniline.
What is the SMILES notation for 2-chloro-4-[(3-chlorophenoxy)methyl]aniline?
The canonical SMILES for 2-chloro-4-[(3-chlorophenoxy)methyl]aniline is Nc1ccc(COc2cccc(Cl)c2)cc1Cl.
What is the InChIKey of 2-chloro-4-[(3-chlorophenoxy)methyl]aniline?
The InChIKey is KFSJJXCOAKANLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl2NO/c14-10-2-1-3-11(7-10)17-8-9-4-5-13(16)12(15)6-9/h1-7H,8,16H2.
What are the key properties of 2-chloro-4-[(3-chlorophenoxy)methyl]aniline?
2-chloro-4-[(3-chlorophenoxy)methyl]aniline has a molecular weight of 268.14 g/mol, XLogP of 4.15, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(3-chlorophenoxy)methyl]aniline is sourced from PubChem (CID 117220338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).