4-chloro-2-[(4-chloro-2-methylphenoxy)methyl]aniline

C14H13Cl2NO — CID 79582746

IUPAC4-chloro-2-[(4-chloro-2-methylphenoxy)methyl]aniline
SMILESCc1cc(Cl)ccc1OCc1cc(Cl)ccc1N
InChIInChI=1S/C14H13Cl2NO/c1-9-6-11(15)3-5-14(9)18-8-10-7-12(16)2-4-13(10)17/h2-7H,8,17H2,1H3
InChIKeyKWTYTTZUHQROPV-UHFFFAOYSA-N
MW282.17 g/mol
LogP4.46
Rot. Bonds3

About 4-chloro-2-[(4-chloro-2-methylphenoxy)methyl]aniline

4-chloro-2-[(4-chloro-2-methylphenoxy)methyl]aniline (PubChem CID 79582746) has the molecular formula C14H13Cl2NO and a molecular weight of 282.17 g/mol. Its IUPAC name is 4-chloro-2-[(4-chloro-2-methylphenoxy)methyl]aniline.

Molecular Properties

Compound Name4-chloro-2-[(4-chloro-2-methylphenoxy)methyl]aniline
PubChem CID79582746
Molecular FormulaC14H13Cl2NO
Molecular Weight282.17 g/mol
Exact Mass281.04
IUPAC Name4-chloro-2-[(4-chloro-2-methylphenoxy)methyl]aniline
SMILESCc1cc(Cl)ccc1OCc1cc(Cl)ccc1N
InChIInChI=1S/C14H13Cl2NO/c1-9-6-11(15)3-5-14(9)18-8-10-7-12(16)2-4-13(10)17/h2-7H,8,17H2,1H3
InChIKeyKWTYTTZUHQROPV-UHFFFAOYSA-N
XLogP4.46
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.17
LogP ≤ 54.46
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-[(4-bromo-2-methylphenoxy)methyl]-4-chloroaniline
CID 79582431
5-chloro-2-[(4-chloro-2-methylphenoxy)methyl]aniline
CID 62101754
4-chloro-2-[(2,5-dimethylphenoxy)methyl]aniline
CID 79582976
2-[2-[(4-chloro-2-methylphenoxy)methyl]phenyl]ethanamine
CID 115464889
4-chloro-2-[(2,3,6-trimethylphenoxy)methyl]aniline
CID 79582428
4-chloro-2-[(3-fluoro-4-methylphenoxy)methyl]aniline
CID 107168669
4-chloro-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]aniline
CID 79582501
2-[(2-tert-butylphenoxy)methyl]-4-chloroaniline
CID 79582500
5-chloro-2-[(2,4-dimethylphenyl)methoxy]aniline
CID 82133164
[5-[(4-chloro-2-methylphenoxy)methyl]-2-methylfuran-3-yl]methanamine
CID 62460326
4-[(2-amino-5-chlorophenyl)methoxy]-3,5-dimethylbenzonitrile
CID 79582988
1-[4-[(5-chloro-2-fluorophenyl)methoxy]-3-methylphenyl]ethanamine
CID 103046479

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(4-chloro-2-methylphenoxy)methyl]aniline?
The IUPAC name of 4-chloro-2-[(4-chloro-2-methylphenoxy)methyl]aniline (CID 79582746) is 4-chloro-2-[(4-chloro-2-methylphenoxy)methyl]aniline.
What is the SMILES notation for 4-chloro-2-[(4-chloro-2-methylphenoxy)methyl]aniline?
The canonical SMILES for 4-chloro-2-[(4-chloro-2-methylphenoxy)methyl]aniline is Cc1cc(Cl)ccc1OCc1cc(Cl)ccc1N.
What is the InChIKey of 4-chloro-2-[(4-chloro-2-methylphenoxy)methyl]aniline?
The InChIKey is KWTYTTZUHQROPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl2NO/c1-9-6-11(15)3-5-14(9)18-8-10-7-12(16)2-4-13(10)17/h2-7H,8,17H2,1H3.
What are the key properties of 4-chloro-2-[(4-chloro-2-methylphenoxy)methyl]aniline?
4-chloro-2-[(4-chloro-2-methylphenoxy)methyl]aniline has a molecular weight of 282.17 g/mol, XLogP of 4.46, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(4-chloro-2-methylphenoxy)methyl]aniline is sourced from PubChem (CID 79582746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).