3-(3-methylbutoxy)-N-[2-(2-methylphenoxy)propyl]aniline

C21H29NO2 — CID 54800540

IUPAC3-(3-methylbutoxy)-N-[2-(2-methylphenoxy)propyl]aniline
SMILESCc1ccccc1OC(C)CNc1cccc(OCCC(C)C)c1
InChIInChI=1S/C21H29NO2/c1-16(2)12-13-23-20-10-7-9-19(14-20)22-15-18(4)24-21-11-6-5-8-17(21)3/h5-11,14,16,18,22H,12-13,15H2,1-4H3
InChIKeyDSYZZFDMRAXYST-UHFFFAOYSA-N
MW327.47 g/mol
LogP5.30
Rot. Bonds9

About 3-(3-methylbutoxy)-N-[2-(2-methylphenoxy)propyl]aniline

3-(3-methylbutoxy)-N-[2-(2-methylphenoxy)propyl]aniline (PubChem CID 54800540) has the molecular formula C21H29NO2 and a molecular weight of 327.47 g/mol. Its IUPAC name is 3-(3-methylbutoxy)-N-[2-(2-methylphenoxy)propyl]aniline.

Molecular Properties

Compound Name3-(3-methylbutoxy)-N-[2-(2-methylphenoxy)propyl]aniline
PubChem CID54800540
Molecular FormulaC21H29NO2
Molecular Weight327.47 g/mol
Exact Mass327.22
IUPAC Name3-(3-methylbutoxy)-N-[2-(2-methylphenoxy)propyl]aniline
SMILESCc1ccccc1OC(C)CNc1cccc(OCCC(C)C)c1
InChIInChI=1S/C21H29NO2/c1-16(2)12-13-23-20-10-7-9-19(14-20)22-15-18(4)24-21-11-6-5-8-17(21)3/h5-11,14,16,18,22H,12-13,15H2,1-4H3
InChIKeyDSYZZFDMRAXYST-UHFFFAOYSA-N
XLogP5.30
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.47
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-ethoxy-N-[2-(2-methylphenoxy)propyl]aniline
CID 54800925
N-[2-(4-methoxyphenoxy)propyl]-3-(3-methylbutoxy)aniline
CID 54800565
N-[2-(2,6-dimethylphenoxy)propyl]-3-(2-phenoxyethoxy)aniline
CID 54800741
N-[2-(2,5-dimethylphenoxy)propyl]-3-(2-phenylethoxy)aniline
CID 54802599
N-[2-(2-methylphenoxy)propyl]-4-propoxyaniline
CID 54799019
N-[2-(2,6-dimethylphenoxy)propyl]-3-(2-methoxyethoxy)aniline
CID 54803104
N-[2-(2-chlorophenoxy)propyl]-3-propoxyaniline
CID 54800568
N-[2-(2,5-dimethylphenoxy)ethyl]-3-(3-methylbutoxy)aniline
CID 54800506
N-[2-(2,6-dimethylphenoxy)propyl]-3-(3-phenylpropoxy)aniline
CID 54801863
N-[2-(2-methylphenoxy)propyl]-4-phenoxyaniline
CID 54796761
N'-[3-(3-methylbutoxy)phenyl]-N-(4-propan-2-yloxyphenyl)ethane-1,2-diamine
CID 54808037
N-[2-(2-methoxyphenoxy)propyl]-3-(3-phenylpropoxy)aniline
CID 54801861

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylbutoxy)-N-[2-(2-methylphenoxy)propyl]aniline?
The IUPAC name of 3-(3-methylbutoxy)-N-[2-(2-methylphenoxy)propyl]aniline (CID 54800540) is 3-(3-methylbutoxy)-N-[2-(2-methylphenoxy)propyl]aniline.
What is the SMILES notation for 3-(3-methylbutoxy)-N-[2-(2-methylphenoxy)propyl]aniline?
The canonical SMILES for 3-(3-methylbutoxy)-N-[2-(2-methylphenoxy)propyl]aniline is Cc1ccccc1OC(C)CNc1cccc(OCCC(C)C)c1.
What is the InChIKey of 3-(3-methylbutoxy)-N-[2-(2-methylphenoxy)propyl]aniline?
The InChIKey is DSYZZFDMRAXYST-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO2/c1-16(2)12-13-23-20-10-7-9-19(14-20)22-15-18(4)24-21-11-6-5-8-17(21)3/h5-11,14,16,18,22H,12-13,15H2,1-4H3.
What are the key properties of 3-(3-methylbutoxy)-N-[2-(2-methylphenoxy)propyl]aniline?
3-(3-methylbutoxy)-N-[2-(2-methylphenoxy)propyl]aniline has a molecular weight of 327.47 g/mol, XLogP of 5.30, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylbutoxy)-N-[2-(2-methylphenoxy)propyl]aniline is sourced from PubChem (CID 54800540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).