3-chloro-N-[2-(4-methoxyphenoxy)ethyl]-2-methylaniline

C16H18ClNO2 — CID 54797152

IUPAC3-chloro-N-[2-(4-methoxyphenoxy)ethyl]-2-methylaniline
SMILESCOc1ccc(OCCNc2cccc(Cl)c2C)cc1
InChIInChI=1S/C16H18ClNO2/c1-12-15(17)4-3-5-16(12)18-10-11-20-14-8-6-13(19-2)7-9-14/h3-9,18H,10-11H2,1-2H3
InChIKeySUBVFAHXSLNFQP-UHFFFAOYSA-N
MW291.78 g/mol
LogP4.15
Rot. Bonds6

About 3-chloro-N-[2-(4-methoxyphenoxy)ethyl]-2-methylaniline

3-chloro-N-[2-(4-methoxyphenoxy)ethyl]-2-methylaniline (PubChem CID 54797152) has the molecular formula C16H18ClNO2 and a molecular weight of 291.78 g/mol. Its IUPAC name is 3-chloro-N-[2-(4-methoxyphenoxy)ethyl]-2-methylaniline.

Molecular Properties

Compound Name3-chloro-N-[2-(4-methoxyphenoxy)ethyl]-2-methylaniline
PubChem CID54797152
Molecular FormulaC16H18ClNO2
Molecular Weight291.78 g/mol
Exact Mass291.10
IUPAC Name3-chloro-N-[2-(4-methoxyphenoxy)ethyl]-2-methylaniline
SMILESCOc1ccc(OCCNc2cccc(Cl)c2C)cc1
InChIInChI=1S/C16H18ClNO2/c1-12-15(17)4-3-5-16(12)18-10-11-20-14-8-6-13(19-2)7-9-14/h3-9,18H,10-11H2,1-2H3
InChIKeySUBVFAHXSLNFQP-UHFFFAOYSA-N
XLogP4.15
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.78
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-chloro-N-[2-(4-methoxyphenoxy)ethyl]-2-methylaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3-chloro-2-methylphenyl)-N'-(2,5-dimethoxyphenyl)ethane-1,2-diamine
CID 54807475
N'-(3-chloro-2-methylphenyl)-N-(4-ethoxyphenyl)ethane-1,2-diamine
CID 54805427
N-(2-butoxyethyl)-3-chloro-2-methylaniline
CID 61482959
N-(3-chloro-2-methylphenyl)-N'-(2-methoxyphenyl)ethane-1,2-diamine
CID 54807762
N-[2-(4-tert-butylphenoxy)ethyl]-2,3-dimethylaniline
CID 54797775
1-(3-chloro-2-methylphenyl)-3-[2-(3,5-dimethoxyphenoxy)ethyl]urea
CID 112975702
2-(3-chloro-2-methylanilino)ethyl hydrogen sulfate
CID 88761525
3-chloro-2-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]aniline
CID 54961642
N-[2-(2-bromo-4-methoxyphenoxy)ethyl]-2-chloroaniline
CID 104708538
3-chloro-N-[2-(2,4-ditert-butylphenoxy)ethyl]-2-methylaniline
CID 54797157
N-[2-(4-bromophenoxy)ethyl]-3-fluoro-2-methylaniline
CID 63490686
N'-(3-chloro-2-methylphenyl)-N-(4-phenoxyphenyl)ethane-1,2-diamine
CID 54805636

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-(4-methoxyphenoxy)ethyl]-2-methylaniline?
The IUPAC name of 3-chloro-N-[2-(4-methoxyphenoxy)ethyl]-2-methylaniline (CID 54797152) is 3-chloro-N-[2-(4-methoxyphenoxy)ethyl]-2-methylaniline.
What is the SMILES notation for 3-chloro-N-[2-(4-methoxyphenoxy)ethyl]-2-methylaniline?
The canonical SMILES for 3-chloro-N-[2-(4-methoxyphenoxy)ethyl]-2-methylaniline is COc1ccc(OCCNc2cccc(Cl)c2C)cc1.
What is the InChIKey of 3-chloro-N-[2-(4-methoxyphenoxy)ethyl]-2-methylaniline?
The InChIKey is SUBVFAHXSLNFQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO2/c1-12-15(17)4-3-5-16(12)18-10-11-20-14-8-6-13(19-2)7-9-14/h3-9,18H,10-11H2,1-2H3.
What are the key properties of 3-chloro-N-[2-(4-methoxyphenoxy)ethyl]-2-methylaniline?
3-chloro-N-[2-(4-methoxyphenoxy)ethyl]-2-methylaniline has a molecular weight of 291.78 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-(4-methoxyphenoxy)ethyl]-2-methylaniline is sourced from PubChem (CID 54797152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).