3-chloro-4-methyl-N-[[3-(2-phenoxyethoxy)phenyl]methyl]aniline

C22H22ClNO2 — CID 54797591

IUPAC3-chloro-4-methyl-N-[[3-(2-phenoxyethoxy)phenyl]methyl]aniline
SMILESCc1ccc(NCc2cccc(OCCOc3ccccc3)c2)cc1Cl
InChIInChI=1S/C22H22ClNO2/c1-17-10-11-19(15-22(17)23)24-16-18-6-5-9-21(14-18)26-13-12-25-20-7-3-2-4-8-20/h2-11,14-15,24H,12-13,16H2,1H3
InChIKeyVKWODHAFIHFAFK-UHFFFAOYSA-N
MW367.88 g/mol
LogP5.72
Rot. Bonds8

About 3-chloro-4-methyl-N-[[3-(2-phenoxyethoxy)phenyl]methyl]aniline

3-chloro-4-methyl-N-[[3-(2-phenoxyethoxy)phenyl]methyl]aniline (PubChem CID 54797591) has the molecular formula C22H22ClNO2 and a molecular weight of 367.88 g/mol. Its IUPAC name is 3-chloro-4-methyl-N-[[3-(2-phenoxyethoxy)phenyl]methyl]aniline.

Molecular Properties

Compound Name3-chloro-4-methyl-N-[[3-(2-phenoxyethoxy)phenyl]methyl]aniline
PubChem CID54797591
Molecular FormulaC22H22ClNO2
Molecular Weight367.88 g/mol
Exact Mass367.13
IUPAC Name3-chloro-4-methyl-N-[[3-(2-phenoxyethoxy)phenyl]methyl]aniline
SMILESCc1ccc(NCc2cccc(OCCOc3ccccc3)c2)cc1Cl
InChIInChI=1S/C22H22ClNO2/c1-17-10-11-19(15-22(17)23)24-16-18-6-5-9-21(14-18)26-13-12-25-20-7-3-2-4-8-20/h2-11,14-15,24H,12-13,16H2,1H3
InChIKeyVKWODHAFIHFAFK-UHFFFAOYSA-N
XLogP5.72
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.88
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2-phenoxyethoxy)-N-[[3-(2-phenoxyethoxy)phenyl]methyl]aniline
CID 54800842
N-benzyl-3-chloro-4-methylaniline
CID 18778604
3-chloro-4-methyl-N-(3-phenoxypropyl)aniline
CID 63489969
N-[(3-butoxyphenyl)methyl]-4-(2-phenoxyethoxy)aniline
CID 54799934
3-chloro-4-fluoro-N-[[3-(2-methoxyethoxy)phenyl]methyl]aniline
CID 39446920
4-fluoro-N-[[3-(2-phenoxyethoxy)phenyl]methyl]aniline
CID 54796489
2-chloro-4-[[3-(2-methoxyethoxy)phenyl]methylamino]benzonitrile
CID 133297366
3-chloro-N-[(3-propoxyphenyl)methyl]aniline
CID 39375106
4-phenoxy-N-[(3-propoxyphenyl)methyl]aniline
CID 54796698
3-(2-ethoxyethoxy)-N-[[3-(2-ethoxyethoxy)phenyl]methyl]aniline
CID 54802131
N-[(3-butoxyphenyl)methyl]-3-chloroaniline
CID 39394943
3-methoxy-N-[[3-(2-phenylethoxy)phenyl]methyl]aniline
CID 54797531

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-methyl-N-[[3-(2-phenoxyethoxy)phenyl]methyl]aniline?
The IUPAC name of 3-chloro-4-methyl-N-[[3-(2-phenoxyethoxy)phenyl]methyl]aniline (CID 54797591) is 3-chloro-4-methyl-N-[[3-(2-phenoxyethoxy)phenyl]methyl]aniline.
What is the SMILES notation for 3-chloro-4-methyl-N-[[3-(2-phenoxyethoxy)phenyl]methyl]aniline?
The canonical SMILES for 3-chloro-4-methyl-N-[[3-(2-phenoxyethoxy)phenyl]methyl]aniline is Cc1ccc(NCc2cccc(OCCOc3ccccc3)c2)cc1Cl.
What is the InChIKey of 3-chloro-4-methyl-N-[[3-(2-phenoxyethoxy)phenyl]methyl]aniline?
The InChIKey is VKWODHAFIHFAFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClNO2/c1-17-10-11-19(15-22(17)23)24-16-18-6-5-9-21(14-18)26-13-12-25-20-7-3-2-4-8-20/h2-11,14-15,24H,12-13,16H2,1H3.
What are the key properties of 3-chloro-4-methyl-N-[[3-(2-phenoxyethoxy)phenyl]methyl]aniline?
3-chloro-4-methyl-N-[[3-(2-phenoxyethoxy)phenyl]methyl]aniline has a molecular weight of 367.88 g/mol, XLogP of 5.72, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-methyl-N-[[3-(2-phenoxyethoxy)phenyl]methyl]aniline is sourced from PubChem (CID 54797591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).