N-[2-(2,6-dimethylphenoxy)propyl]-3-(2-methoxyethoxy)aniline

C20H27NO3 — CID 54803104

IUPACN-[2-(2,6-dimethylphenoxy)propyl]-3-(2-methoxyethoxy)aniline
SMILESCOCCOc1cccc(NCC(C)Oc2c(C)cccc2C)c1
InChIInChI=1S/C20H27NO3/c1-15-7-5-8-16(2)20(15)24-17(3)14-21-18-9-6-10-19(13-18)23-12-11-22-4/h5-10,13,17,21H,11-12,14H2,1-4H3
InChIKeyBZFXXVCPBUOYFG-UHFFFAOYSA-N
MW329.44 g/mol
LogP4.21
Rot. Bonds9

About N-[2-(2,6-dimethylphenoxy)propyl]-3-(2-methoxyethoxy)aniline

N-[2-(2,6-dimethylphenoxy)propyl]-3-(2-methoxyethoxy)aniline (PubChem CID 54803104) has the molecular formula C20H27NO3 and a molecular weight of 329.44 g/mol. Its IUPAC name is N-[2-(2,6-dimethylphenoxy)propyl]-3-(2-methoxyethoxy)aniline.

Molecular Properties

Compound NameN-[2-(2,6-dimethylphenoxy)propyl]-3-(2-methoxyethoxy)aniline
PubChem CID54803104
Molecular FormulaC20H27NO3
Molecular Weight329.44 g/mol
Exact Mass329.20
IUPAC NameN-[2-(2,6-dimethylphenoxy)propyl]-3-(2-methoxyethoxy)aniline
SMILESCOCCOc1cccc(NCC(C)Oc2c(C)cccc2C)c1
InChIInChI=1S/C20H27NO3/c1-15-7-5-8-16(2)20(15)24-17(3)14-21-18-9-6-10-19(13-18)23-12-11-22-4/h5-10,13,17,21H,11-12,14H2,1-4H3
InChIKeyBZFXXVCPBUOYFG-UHFFFAOYSA-N
XLogP4.21
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2,6-dimethylphenoxy)propyl]-3-(2-phenoxyethoxy)aniline
CID 54800741
3-(2-methoxyethoxy)-N-[2-(4-methylphenoxy)propyl]aniline
CID 54803087
N-[2-(2,6-dimethylphenoxy)propyl]-3-(3-phenylpropoxy)aniline
CID 54801863
N-[2-(4-tert-butylphenoxy)propyl]-3-(2-methoxyethoxy)aniline
CID 54803138
N-(2,2-dimethoxyethyl)-3-(2-methoxyethoxy)aniline
CID 63698128
3-(3-methylbutoxy)-N-[2-(2-methylphenoxy)propyl]aniline
CID 54800540
3-(2-ethoxyethoxy)-N-[2-(4-methoxyphenoxy)propyl]aniline
CID 54802183
3-ethoxy-N-[2-(2-methylphenoxy)propyl]aniline
CID 54800925
3-butoxy-N-[2-(4-methoxyphenoxy)propyl]aniline
CID 46736300
N-[2-(4-methoxyphenoxy)propyl]-3-(3-methylbutoxy)aniline
CID 54800565
3-ethoxy-N-[2-(3-methylphenoxy)propyl]aniline
CID 46736308
2-(2,6-dimethylphenoxy)-N-[3-(2-phenoxyethoxy)phenyl]propanamide
CID 17123595

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,6-dimethylphenoxy)propyl]-3-(2-methoxyethoxy)aniline?
The IUPAC name of N-[2-(2,6-dimethylphenoxy)propyl]-3-(2-methoxyethoxy)aniline (CID 54803104) is N-[2-(2,6-dimethylphenoxy)propyl]-3-(2-methoxyethoxy)aniline.
What is the SMILES notation for N-[2-(2,6-dimethylphenoxy)propyl]-3-(2-methoxyethoxy)aniline?
The canonical SMILES for N-[2-(2,6-dimethylphenoxy)propyl]-3-(2-methoxyethoxy)aniline is COCCOc1cccc(NCC(C)Oc2c(C)cccc2C)c1.
What is the InChIKey of N-[2-(2,6-dimethylphenoxy)propyl]-3-(2-methoxyethoxy)aniline?
The InChIKey is BZFXXVCPBUOYFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO3/c1-15-7-5-8-16(2)20(15)24-17(3)14-21-18-9-6-10-19(13-18)23-12-11-22-4/h5-10,13,17,21H,11-12,14H2,1-4H3.
What are the key properties of N-[2-(2,6-dimethylphenoxy)propyl]-3-(2-methoxyethoxy)aniline?
N-[2-(2,6-dimethylphenoxy)propyl]-3-(2-methoxyethoxy)aniline has a molecular weight of 329.44 g/mol, XLogP of 4.21, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,6-dimethylphenoxy)propyl]-3-(2-methoxyethoxy)aniline is sourced from PubChem (CID 54803104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).