N-[2-(3,5-dimethylphenoxy)ethyl]-4-(3-methylbutoxy)aniline

C21H29NO2 — CID 54799350

IUPACN-[2-(3,5-dimethylphenoxy)ethyl]-4-(3-methylbutoxy)aniline
SMILESCc1cc(C)cc(OCCNc2ccc(OCCC(C)C)cc2)c1
InChIInChI=1S/C21H29NO2/c1-16(2)9-11-23-20-7-5-19(6-8-20)22-10-12-24-21-14-17(3)13-18(4)15-21/h5-8,13-16,22H,9-12H2,1-4H3
InChIKeyJYLGEAGVEXJIEM-UHFFFAOYSA-N
MW327.47 g/mol
LogP5.22
Rot. Bonds9

About N-[2-(3,5-dimethylphenoxy)ethyl]-4-(3-methylbutoxy)aniline

N-[2-(3,5-dimethylphenoxy)ethyl]-4-(3-methylbutoxy)aniline (PubChem CID 54799350) has the molecular formula C21H29NO2 and a molecular weight of 327.47 g/mol. Its IUPAC name is N-[2-(3,5-dimethylphenoxy)ethyl]-4-(3-methylbutoxy)aniline.

Molecular Properties

Compound NameN-[2-(3,5-dimethylphenoxy)ethyl]-4-(3-methylbutoxy)aniline
PubChem CID54799350
Molecular FormulaC21H29NO2
Molecular Weight327.47 g/mol
Exact Mass327.22
IUPAC NameN-[2-(3,5-dimethylphenoxy)ethyl]-4-(3-methylbutoxy)aniline
SMILESCc1cc(C)cc(OCCNc2ccc(OCCC(C)C)cc2)c1
InChIInChI=1S/C21H29NO2/c1-16(2)9-11-23-20-7-5-19(6-8-20)22-10-12-24-21-14-17(3)13-18(4)15-21/h5-8,13-16,22H,9-12H2,1-4H3
InChIKeyJYLGEAGVEXJIEM-UHFFFAOYSA-N
XLogP5.22
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 ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-(3,5-dimethylphenoxy)ethyl]-4-phenoxyaniline
CID 54796472
4-methyl-N-[2-(4-methylphenoxy)ethyl]aniline
CID 4072797
N'-butan-2-yl-N-[4-(3-methylbutoxy)phenyl]ethane-1,2-diamine
CID 54808517
2-(3,5-dimethylanilino)-N-[4-(3-methylbutoxy)phenyl]acetamide
CID 54813449
N'-(3-chloro-4-fluorophenyl)-N-[4-(3-methylbutoxy)phenyl]ethane-1,2-diamine
CID 54809601
3-methyl-5-(3-methylbutoxy)phenol
CID 103847271
N-[2-(4-methylphenoxy)ethyl]-4-propoxyaniline
CID 54799087
4-methyl-N-[2-(4-propoxyphenoxy)ethyl]aniline
CID 63517332
4-(3-methylbutoxy)-N-(2-piperidin-1-ylethyl)aniline
CID 54807041
N-[2-(azepan-1-yl)ethyl]-4-(3-methylbutoxy)aniline
CID 54807391
N'-[3-(3-methylbutoxy)phenyl]-N-(4-propan-2-yloxyphenyl)ethane-1,2-diamine
CID 54808037
N-[3-(4-methylphenoxy)propyl]-4-propan-2-ylaniline
CID 82096139

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,5-dimethylphenoxy)ethyl]-4-(3-methylbutoxy)aniline?
The IUPAC name of N-[2-(3,5-dimethylphenoxy)ethyl]-4-(3-methylbutoxy)aniline (CID 54799350) is N-[2-(3,5-dimethylphenoxy)ethyl]-4-(3-methylbutoxy)aniline.
What is the SMILES notation for N-[2-(3,5-dimethylphenoxy)ethyl]-4-(3-methylbutoxy)aniline?
The canonical SMILES for N-[2-(3,5-dimethylphenoxy)ethyl]-4-(3-methylbutoxy)aniline is Cc1cc(C)cc(OCCNc2ccc(OCCC(C)C)cc2)c1.
What is the InChIKey of N-[2-(3,5-dimethylphenoxy)ethyl]-4-(3-methylbutoxy)aniline?
The InChIKey is JYLGEAGVEXJIEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO2/c1-16(2)9-11-23-20-7-5-19(6-8-20)22-10-12-24-21-14-17(3)13-18(4)15-21/h5-8,13-16,22H,9-12H2,1-4H3.
What are the key properties of N-[2-(3,5-dimethylphenoxy)ethyl]-4-(3-methylbutoxy)aniline?
N-[2-(3,5-dimethylphenoxy)ethyl]-4-(3-methylbutoxy)aniline has a molecular weight of 327.47 g/mol, XLogP of 5.22, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,5-dimethylphenoxy)ethyl]-4-(3-methylbutoxy)aniline is sourced from PubChem (CID 54799350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).