2-butoxy-N-[2-(3,5-dimethylphenoxy)ethyl]aniline

C20H27NO2 — CID 54801700

IUPAC2-butoxy-N-[2-(3,5-dimethylphenoxy)ethyl]aniline
SMILESCCCCOc1ccccc1NCCOc1cc(C)cc(C)c1
InChIInChI=1S/C20H27NO2/c1-4-5-11-23-20-9-7-6-8-19(20)21-10-12-22-18-14-16(2)13-17(3)15-18/h6-9,13-15,21H,4-5,10-12H2,1-3H3
InChIKeyMSDJUYRRQAGTCT-UHFFFAOYSA-N
MW313.44 g/mol
LogP4.97
Rot. Bonds9

About 2-butoxy-N-[2-(3,5-dimethylphenoxy)ethyl]aniline

2-butoxy-N-[2-(3,5-dimethylphenoxy)ethyl]aniline (PubChem CID 54801700) has the molecular formula C20H27NO2 and a molecular weight of 313.44 g/mol. Its IUPAC name is 2-butoxy-N-[2-(3,5-dimethylphenoxy)ethyl]aniline.

Molecular Properties

Compound Name2-butoxy-N-[2-(3,5-dimethylphenoxy)ethyl]aniline
PubChem CID54801700
Molecular FormulaC20H27NO2
Molecular Weight313.44 g/mol
Exact Mass313.20
IUPAC Name2-butoxy-N-[2-(3,5-dimethylphenoxy)ethyl]aniline
SMILESCCCCOc1ccccc1NCCOc1cc(C)cc(C)c1
InChIInChI=1S/C20H27NO2/c1-4-5-11-23-20-9-7-6-8-19(20)21-10-12-22-18-14-16(2)13-17(3)15-18/h6-9,13-15,21H,4-5,10-12H2,1-3H3
InChIKeyMSDJUYRRQAGTCT-UHFFFAOYSA-N
XLogP4.97
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 54.97
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-butoxyphenyl)-N'-(2,4,6-trimethylphenyl)ethane-1,2-diamine
CID 54805567
2-butoxy-N-[2-(2-chlorophenoxy)ethyl]aniline
CID 54801671
N-[2-(3,5-dimethylphenoxy)ethyl]-2-methylaniline
CID 60679438
3-butoxy-N-[2-(3,5-dimethylphenoxy)ethyl]aniline
CID 54800670
N'-(2-butoxyphenyl)-N-(4-methylphenyl)ethane-1,2-diamine
CID 54806850
N'-(2-butoxyphenyl)-N-(4-hexoxyphenyl)ethane-1,2-diamine
CID 54808512
N'-(2-butoxyphenyl)-N-ethylethane-1,2-diamine
CID 54808133
N-[2-(2-butan-2-ylphenoxy)ethyl]-2-butoxyaniline
CID 54801693
4-(2-butoxyanilino)butan-1-ol
CID 54803446
2-butoxy-N-[(3-butoxyphenyl)methyl]aniline
CID 54801697
2-butoxy-N-[2-(4-methoxyphenyl)ethyl]aniline
CID 54801636
N-[2-(4-bromophenoxy)ethyl]-2-ethoxyaniline
CID 63488256

Frequently Asked Questions

What is the IUPAC name of 2-butoxy-N-[2-(3,5-dimethylphenoxy)ethyl]aniline?
The IUPAC name of 2-butoxy-N-[2-(3,5-dimethylphenoxy)ethyl]aniline (CID 54801700) is 2-butoxy-N-[2-(3,5-dimethylphenoxy)ethyl]aniline.
What is the SMILES notation for 2-butoxy-N-[2-(3,5-dimethylphenoxy)ethyl]aniline?
The canonical SMILES for 2-butoxy-N-[2-(3,5-dimethylphenoxy)ethyl]aniline is CCCCOc1ccccc1NCCOc1cc(C)cc(C)c1.
What is the InChIKey of 2-butoxy-N-[2-(3,5-dimethylphenoxy)ethyl]aniline?
The InChIKey is MSDJUYRRQAGTCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO2/c1-4-5-11-23-20-9-7-6-8-19(20)21-10-12-22-18-14-16(2)13-17(3)15-18/h6-9,13-15,21H,4-5,10-12H2,1-3H3.
What are the key properties of 2-butoxy-N-[2-(3,5-dimethylphenoxy)ethyl]aniline?
2-butoxy-N-[2-(3,5-dimethylphenoxy)ethyl]aniline has a molecular weight of 313.44 g/mol, XLogP of 4.97, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-N-[2-(3,5-dimethylphenoxy)ethyl]aniline is sourced from PubChem (CID 54801700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).