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

C24H26ClNO2 — CID 54801896

IUPACN-[2-(4-chloro-3-methylphenoxy)ethyl]-3-(3-phenylpropoxy)aniline
SMILESCc1cc(OCCNc2cccc(OCCCc3ccccc3)c2)ccc1Cl
InChIInChI=1S/C24H26ClNO2/c1-19-17-23(12-13-24(19)25)28-16-14-26-21-10-5-11-22(18-21)27-15-6-9-20-7-3-2-4-8-20/h2-5,7-8,10-13,17-18,26H,6,9,14-16H2,1H3
InChIKeyMLPNXVACYKCGTG-UHFFFAOYSA-N
MW395.93 g/mol
LogP6.15
Rot. Bonds10

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

N-[2-(4-chloro-3-methylphenoxy)ethyl]-3-(3-phenylpropoxy)aniline (PubChem CID 54801896) 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]-3-(3-phenylpropoxy)aniline.

Molecular Properties

Compound NameN-[2-(4-chloro-3-methylphenoxy)ethyl]-3-(3-phenylpropoxy)aniline
PubChem CID54801896
Molecular FormulaC24H26ClNO2
Molecular Weight395.93 g/mol
Exact Mass395.17
IUPAC NameN-[2-(4-chloro-3-methylphenoxy)ethyl]-3-(3-phenylpropoxy)aniline
SMILESCc1cc(OCCNc2cccc(OCCCc3ccccc3)c2)ccc1Cl
InChIInChI=1S/C24H26ClNO2/c1-19-17-23(12-13-24(19)25)28-16-14-26-21-10-5-11-22(18-21)27-15-6-9-20-7-3-2-4-8-20/h2-5,7-8,10-13,17-18,26H,6,9,14-16H2,1H3
InChIKeyMLPNXVACYKCGTG-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]-2-(3-phenylpropoxy)aniline
CID 54801419
N-[2-(4-chloro-3-methylphenoxy)ethyl]-3-propan-2-yloxyaniline
CID 54802477
N-[2-(4-methoxyphenyl)ethyl]-3-(3-phenylpropoxy)aniline
CID 54801882
N-[2-(2,5-dimethylphenoxy)ethyl]-3-(2-phenylethoxy)aniline
CID 54802531
N-[2-(4-methylphenoxy)ethyl]-3-(2-phenoxyethoxy)aniline
CID 54800838
3-hexoxy-N-(3-phenylpropyl)aniline
CID 54800266
N-[2-(2-methylphenoxy)ethyl]-4-(3-phenylpropoxy)aniline
CID 54801188
N-[2-(2,6-dimethylphenoxy)propyl]-3-(3-phenylpropoxy)aniline
CID 54801863
3-butoxy-N-[2-(2-methylphenoxy)ethyl]aniline
CID 54800729
3-butoxy-N-[2-(4-chlorophenyl)ethyl]aniline
CID 54800672
3-chloro-N-[2-(4-chloro-3-methylphenoxy)ethyl]-4-methoxyaniline
CID 54798694
N-[2-(3,5-dimethylphenoxy)ethyl]-3-phenylmethoxyaniline
CID 54801279

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chloro-3-methylphenoxy)ethyl]-3-(3-phenylpropoxy)aniline?
The IUPAC name of N-[2-(4-chloro-3-methylphenoxy)ethyl]-3-(3-phenylpropoxy)aniline (CID 54801896) is N-[2-(4-chloro-3-methylphenoxy)ethyl]-3-(3-phenylpropoxy)aniline.
What is the SMILES notation for N-[2-(4-chloro-3-methylphenoxy)ethyl]-3-(3-phenylpropoxy)aniline?
The canonical SMILES for N-[2-(4-chloro-3-methylphenoxy)ethyl]-3-(3-phenylpropoxy)aniline is Cc1cc(OCCNc2cccc(OCCCc3ccccc3)c2)ccc1Cl.
What is the InChIKey of N-[2-(4-chloro-3-methylphenoxy)ethyl]-3-(3-phenylpropoxy)aniline?
The InChIKey is MLPNXVACYKCGTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClNO2/c1-19-17-23(12-13-24(19)25)28-16-14-26-21-10-5-11-22(18-21)27-15-6-9-20-7-3-2-4-8-20/h2-5,7-8,10-13,17-18,26H,6,9,14-16H2,1H3.
What are the key properties of N-[2-(4-chloro-3-methylphenoxy)ethyl]-3-(3-phenylpropoxy)aniline?
N-[2-(4-chloro-3-methylphenoxy)ethyl]-3-(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]-3-(3-phenylpropoxy)aniline is sourced from PubChem (CID 54801896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).