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

C25H37NO2 — CID 54855832

IUPAC2-butoxy-N-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentyl]aniline
SMILESCCCCOc1ccccc1NCC(C)(C)CCCOc1cc(C)ccc1C
InChIInChI=1S/C25H37NO2/c1-6-7-16-27-23-12-9-8-11-22(23)26-19-25(4,5)15-10-17-28-24-18-20(2)13-14-21(24)3/h8-9,11-14,18,26H,6-7,10,15-17,19H2,1-5H3
InChIKeyUBTGXKPEFQWFGS-UHFFFAOYSA-N
MW383.58 g/mol
LogP6.78
Rot. Bonds12

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

2-butoxy-N-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentyl]aniline (PubChem CID 54855832) has the molecular formula C25H37NO2 and a molecular weight of 383.58 g/mol. Its IUPAC name is 2-butoxy-N-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentyl]aniline.

Molecular Properties

Compound Name2-butoxy-N-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentyl]aniline
PubChem CID54855832
Molecular FormulaC25H37NO2
Molecular Weight383.58 g/mol
Exact Mass383.28
IUPAC Name2-butoxy-N-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentyl]aniline
SMILESCCCCOc1ccccc1NCC(C)(C)CCCOc1cc(C)ccc1C
InChIInChI=1S/C25H37NO2/c1-6-7-16-27-23-12-9-8-11-22(23)26-19-25(4,5)15-10-17-28-24-18-20(2)13-14-21(24)3/h8-9,11-14,18,26H,6-7,10,15-17,19H2,1-5H3
InChIKeyUBTGXKPEFQWFGS-UHFFFAOYSA-N
XLogP6.78
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.58
LogP ≤ 56.78
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

4-butoxy-N-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentyl]aniline
CID 54855693
N-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentyl]hexadecan-1-amine
CID 54855433
N-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentyl]-4-ethoxyaniline
CID 54855614
5-(2,5-dimethylphenoxy)-2,2-dimethylpentan-1-amine
CID 54855402
N-[(2-chlorophenyl)methyl]-5-(2,5-dimethylphenoxy)-2,2-dimethylpentan-1-amine
CID 54855583
N-(2-butoxyphenyl)-N'-(2,4,6-trimethylphenyl)ethane-1,2-diamine
CID 54805567
N-[2-(2,5-dimethylphenoxy)ethyl]-2-methoxyaniline
CID 54798120
N'-(2-butoxyphenyl)-N-(4-methylphenyl)ethane-1,2-diamine
CID 54806850
1,4-dimethyl-2-pentoxybenzene
CID 59184214
3-chloro-N-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentyl]-4-methoxyaniline
CID 54855580
5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-[2-(3-phenylpropoxy)phenyl]pentanamide
CID 54783951
2-hexadecoxy-1,4-dimethylbenzene
CID 102286063

Frequently Asked Questions

What is the IUPAC name of 2-butoxy-N-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentyl]aniline?
The IUPAC name of 2-butoxy-N-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentyl]aniline (CID 54855832) is 2-butoxy-N-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentyl]aniline.
What is the SMILES notation for 2-butoxy-N-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentyl]aniline?
The canonical SMILES for 2-butoxy-N-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentyl]aniline is CCCCOc1ccccc1NCC(C)(C)CCCOc1cc(C)ccc1C.
What is the InChIKey of 2-butoxy-N-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentyl]aniline?
The InChIKey is UBTGXKPEFQWFGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37NO2/c1-6-7-16-27-23-12-9-8-11-22(23)26-19-25(4,5)15-10-17-28-24-18-20(2)13-14-21(24)3/h8-9,11-14,18,26H,6-7,10,15-17,19H2,1-5H3.
What are the key properties of 2-butoxy-N-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentyl]aniline?
2-butoxy-N-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentyl]aniline has a molecular weight of 383.58 g/mol, XLogP of 6.78, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-N-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentyl]aniline is sourced from PubChem (CID 54855832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).