2,5-dichloro-N-(2-chloroethyl)-4-methoxyaniline

C9H10Cl3NO — CID 115214609

IUPAC2,5-dichloro-N-(2-chloroethyl)-4-methoxyaniline
SMILESCOc1cc(Cl)c(NCCCl)cc1Cl
InChIInChI=1S/C9H10Cl3NO/c1-14-9-5-6(11)8(4-7(9)12)13-3-2-10/h4-5,13H,2-3H2,1H3
InChIKeyMZPKGXDQISVCHV-UHFFFAOYSA-N
MW254.54 g/mol
LogP3.65
Rot. Bonds4

About 2,5-dichloro-N-(2-chloroethyl)-4-methoxyaniline

2,5-dichloro-N-(2-chloroethyl)-4-methoxyaniline (PubChem CID 115214609) has the molecular formula C9H10Cl3NO and a molecular weight of 254.54 g/mol. Its IUPAC name is 2,5-dichloro-N-(2-chloroethyl)-4-methoxyaniline.

Molecular Properties

Compound Name2,5-dichloro-N-(2-chloroethyl)-4-methoxyaniline
PubChem CID115214609
Molecular FormulaC9H10Cl3NO
Molecular Weight254.54 g/mol
Exact Mass252.98
IUPAC Name2,5-dichloro-N-(2-chloroethyl)-4-methoxyaniline
SMILESCOc1cc(Cl)c(NCCCl)cc1Cl
InChIInChI=1S/C9H10Cl3NO/c1-14-9-5-6(11)8(4-7(9)12)13-3-2-10/h4-5,13H,2-3H2,1H3
InChIKeyMZPKGXDQISVCHV-UHFFFAOYSA-N
XLogP3.65
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.54
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-chloro-4,5-dimethoxy-N-propylaniline
CID 43712569
2,5-dichloro-4-methoxy-N-methylaniline
CID 82283226
N-(2-chloroethyl)-2-methoxy-4,5-dimethylaniline
CID 115214578
N-(4-chloro-2,5-dimethoxyphenyl)-N',N'-dimethylethane-1,2-diamine
CID 28572779
N-(4-chloro-2,5-dimethoxyphenyl)-N',N'-dimethylpropane-1,3-diamine
CID 82093412
5-chloro-N-(2-ethoxyethyl)-2,4-dimethoxyaniline
CID 43387887
N'-(4-chloro-2,5-dimethoxyphenyl)butane-1,4-diamine
CID 82121102
N'-(5-chloro-4-methoxy-2-methylphenyl)-N-methylpropane-1,3-diamine
CID 115197672
4-chloro-2,5-dimethoxy-N-(2-propoxyethyl)aniline
CID 106451234
N'-(5-chloro-4-methoxy-2-methylphenyl)-N-ethylethane-1,2-diamine
CID 115205581
N-(5-chloro-2,4-dimethoxyphenyl)-N',N'-diethylethane-1,2-diamine
CID 28576071
4-bromo-N-(2-chloroethyl)-2-methoxyaniline
CID 121473214

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-N-(2-chloroethyl)-4-methoxyaniline?
The IUPAC name of 2,5-dichloro-N-(2-chloroethyl)-4-methoxyaniline (CID 115214609) is 2,5-dichloro-N-(2-chloroethyl)-4-methoxyaniline.
What is the SMILES notation for 2,5-dichloro-N-(2-chloroethyl)-4-methoxyaniline?
The canonical SMILES for 2,5-dichloro-N-(2-chloroethyl)-4-methoxyaniline is COc1cc(Cl)c(NCCCl)cc1Cl.
What is the InChIKey of 2,5-dichloro-N-(2-chloroethyl)-4-methoxyaniline?
The InChIKey is MZPKGXDQISVCHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10Cl3NO/c1-14-9-5-6(11)8(4-7(9)12)13-3-2-10/h4-5,13H,2-3H2,1H3.
What are the key properties of 2,5-dichloro-N-(2-chloroethyl)-4-methoxyaniline?
2,5-dichloro-N-(2-chloroethyl)-4-methoxyaniline has a molecular weight of 254.54 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-N-(2-chloroethyl)-4-methoxyaniline is sourced from PubChem (CID 115214609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).