N-[2-(4-tert-butylphenoxy)propyl]-3-(2-methoxyethoxy)aniline

C22H31NO3 — CID 54803138

IUPACN-[2-(4-tert-butylphenoxy)propyl]-3-(2-methoxyethoxy)aniline
SMILESCOCCOc1cccc(NCC(C)Oc2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C22H31NO3/c1-17(26-20-11-9-18(10-12-20)22(2,3)4)16-23-19-7-6-8-21(15-19)25-14-13-24-5/h6-12,15,17,23H,13-14,16H2,1-5H3
InChIKeyZMGYJBPVYVDRCI-UHFFFAOYSA-N
MW357.49 g/mol
LogP4.89
Rot. Bonds9

About N-[2-(4-tert-butylphenoxy)propyl]-3-(2-methoxyethoxy)aniline

N-[2-(4-tert-butylphenoxy)propyl]-3-(2-methoxyethoxy)aniline (PubChem CID 54803138) has the molecular formula C22H31NO3 and a molecular weight of 357.49 g/mol. Its IUPAC name is N-[2-(4-tert-butylphenoxy)propyl]-3-(2-methoxyethoxy)aniline.

Molecular Properties

Compound NameN-[2-(4-tert-butylphenoxy)propyl]-3-(2-methoxyethoxy)aniline
PubChem CID54803138
Molecular FormulaC22H31NO3
Molecular Weight357.49 g/mol
Exact Mass357.23
IUPAC NameN-[2-(4-tert-butylphenoxy)propyl]-3-(2-methoxyethoxy)aniline
SMILESCOCCOc1cccc(NCC(C)Oc2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C22H31NO3/c1-17(26-20-11-9-18(10-12-20)22(2,3)4)16-23-19-7-6-8-21(15-19)25-14-13-24-5/h6-12,15,17,23H,13-14,16H2,1-5H3
InChIKeyZMGYJBPVYVDRCI-UHFFFAOYSA-N
XLogP4.89
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.49
LogP ≤ 54.89
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

3-(2-methoxyethoxy)-N-[2-(4-methylphenoxy)propyl]aniline
CID 54803087
N-[2-(2,6-dimethylphenoxy)propyl]-3-(2-methoxyethoxy)aniline
CID 54803104
N-[2-(4-tert-butylphenoxy)ethyl]-3-(2-methoxyethoxy)aniline
CID 54803038
3-(2-ethoxyethoxy)-N-[2-(4-methoxyphenoxy)propyl]aniline
CID 54802183
3-butoxy-N-[2-(4-methoxyphenoxy)propyl]aniline
CID 46736300
N-[2-(4-methoxyphenoxy)propyl]-3-(3-methylbutoxy)aniline
CID 54800565
N-(2,2-dimethoxyethyl)-3-(2-methoxyethoxy)aniline
CID 63698128
N-[2-(2,6-dimethylphenoxy)propyl]-3-(2-phenoxyethoxy)aniline
CID 54800741
3-ethoxy-N-[2-(3-methylphenoxy)propyl]aniline
CID 46736308
N-[2-(4-methoxyphenoxy)propyl]-3-phenylmethoxyaniline
CID 54801327
N-[2-(4-chlorophenoxy)propyl]-3-methoxyaniline
CID 54797523
4-tert-butyl-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17169981

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-tert-butylphenoxy)propyl]-3-(2-methoxyethoxy)aniline?
The IUPAC name of N-[2-(4-tert-butylphenoxy)propyl]-3-(2-methoxyethoxy)aniline (CID 54803138) is N-[2-(4-tert-butylphenoxy)propyl]-3-(2-methoxyethoxy)aniline.
What is the SMILES notation for N-[2-(4-tert-butylphenoxy)propyl]-3-(2-methoxyethoxy)aniline?
The canonical SMILES for N-[2-(4-tert-butylphenoxy)propyl]-3-(2-methoxyethoxy)aniline is COCCOc1cccc(NCC(C)Oc2ccc(C(C)(C)C)cc2)c1.
What is the InChIKey of N-[2-(4-tert-butylphenoxy)propyl]-3-(2-methoxyethoxy)aniline?
The InChIKey is ZMGYJBPVYVDRCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO3/c1-17(26-20-11-9-18(10-12-20)22(2,3)4)16-23-19-7-6-8-21(15-19)25-14-13-24-5/h6-12,15,17,23H,13-14,16H2,1-5H3.
What are the key properties of N-[2-(4-tert-butylphenoxy)propyl]-3-(2-methoxyethoxy)aniline?
N-[2-(4-tert-butylphenoxy)propyl]-3-(2-methoxyethoxy)aniline has a molecular weight of 357.49 g/mol, XLogP of 4.89, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-tert-butylphenoxy)propyl]-3-(2-methoxyethoxy)aniline is sourced from PubChem (CID 54803138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).