N-[2-(4-chloro-3-methylphenoxy)ethyl]-2-(3-phenylpropoxy)aniline

C24H26ClNO2 — CID 54801419

IUPACN-[2-(4-chloro-3-methylphenoxy)ethyl]-2-(3-phenylpropoxy)aniline
SMILESCc1cc(OCCNc2ccccc2OCCCc2ccccc2)ccc1Cl
InChIInChI=1S/C24H26ClNO2/c1-19-18-21(13-14-22(19)25)27-17-15-26-23-11-5-6-12-24(23)28-16-7-10-20-8-3-2-4-9-20/h2-6,8-9,11-14,18,26H,7,10,15-17H2,1H3
InChIKeyRRUPMNVHPIAVHZ-UHFFFAOYSA-N
MW395.93 g/mol
LogP6.15
Rot. Bonds10

About N-[2-(4-chloro-3-methylphenoxy)ethyl]-2-(3-phenylpropoxy)aniline

N-[2-(4-chloro-3-methylphenoxy)ethyl]-2-(3-phenylpropoxy)aniline (PubChem CID 54801419) has the molecular formula C24H26ClNO2 and a molecular weight of 395.93 g/mol. Its IUPAC name is N-[2-(4-chloro-3-methylphenoxy)ethyl]-2-(3-phenylpropoxy)aniline.

Molecular Properties

Compound NameN-[2-(4-chloro-3-methylphenoxy)ethyl]-2-(3-phenylpropoxy)aniline
PubChem CID54801419
Molecular FormulaC24H26ClNO2
Molecular Weight395.93 g/mol
Exact Mass395.17
IUPAC NameN-[2-(4-chloro-3-methylphenoxy)ethyl]-2-(3-phenylpropoxy)aniline
SMILESCc1cc(OCCNc2ccccc2OCCCc2ccccc2)ccc1Cl
InChIInChI=1S/C24H26ClNO2/c1-19-18-21(13-14-22(19)25)27-17-15-26-23-11-5-6-12-24(23)28-16-7-10-20-8-3-2-4-9-20/h2-6,8-9,11-14,18,26H,7,10,15-17H2,1H3
InChIKeyRRUPMNVHPIAVHZ-UHFFFAOYSA-N
XLogP6.15
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.93
LogP ≤ 56.15
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

N-[2-(4-chloro-3-methylphenoxy)ethyl]-3-(3-phenylpropoxy)aniline
CID 54801896
N-[2-(2,4-dimethylphenoxy)ethyl]-2-(3-phenylpropoxy)aniline
CID 54801441
N-[2-(2-tert-butylphenoxy)ethyl]-2-(3-phenylpropoxy)aniline
CID 54801302
N-[2-(2-methylphenoxy)ethyl]-4-(3-phenylpropoxy)aniline
CID 54801188
2-butoxy-N-[2-(2-chlorophenoxy)ethyl]aniline
CID 54801671
2-(4-chloro-3-methylphenoxy)-N-[2-(2-phenoxyethoxy)phenyl]acetamide
CID 17130812
2-(3-phenylpropoxy)-N-[(3-propoxyphenyl)methyl]aniline
CID 54801278
2-butoxy-N-[2-(3,5-dimethylphenoxy)ethyl]aniline
CID 54801700
2-[2-(4-chloro-3-methylphenoxy)ethylamino]-5-methylbenzoic acid
CID 18802514
N-[2-(4-chloro-3-fluorophenoxy)ethyl]-2-methylaniline
CID 82726941
N-methyl-2-(3-phenylpropoxy)aniline
CID 54803384
N-[2-(4-chloro-3-methylphenoxy)ethyl]-2,4,6-trimethylaniline
CID 54796627

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chloro-3-methylphenoxy)ethyl]-2-(3-phenylpropoxy)aniline?
The IUPAC name of N-[2-(4-chloro-3-methylphenoxy)ethyl]-2-(3-phenylpropoxy)aniline (CID 54801419) is N-[2-(4-chloro-3-methylphenoxy)ethyl]-2-(3-phenylpropoxy)aniline.
What is the SMILES notation for N-[2-(4-chloro-3-methylphenoxy)ethyl]-2-(3-phenylpropoxy)aniline?
The canonical SMILES for N-[2-(4-chloro-3-methylphenoxy)ethyl]-2-(3-phenylpropoxy)aniline is Cc1cc(OCCNc2ccccc2OCCCc2ccccc2)ccc1Cl.
What is the InChIKey of N-[2-(4-chloro-3-methylphenoxy)ethyl]-2-(3-phenylpropoxy)aniline?
The InChIKey is RRUPMNVHPIAVHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClNO2/c1-19-18-21(13-14-22(19)25)27-17-15-26-23-11-5-6-12-24(23)28-16-7-10-20-8-3-2-4-9-20/h2-6,8-9,11-14,18,26H,7,10,15-17H2,1H3.
What are the key properties of N-[2-(4-chloro-3-methylphenoxy)ethyl]-2-(3-phenylpropoxy)aniline?
N-[2-(4-chloro-3-methylphenoxy)ethyl]-2-(3-phenylpropoxy)aniline has a molecular weight of 395.93 g/mol, XLogP of 6.15, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chloro-3-methylphenoxy)ethyl]-2-(3-phenylpropoxy)aniline is sourced from PubChem (CID 54801419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).