2-[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctoxy]aniline

C24H43NO — CID 4246683

IUPAC2-[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctoxy]aniline
SMILESCC(CCC(COc1ccccc1N)C(C)CC(C)(C)C)CC(C)(C)C
InChIInChI=1S/C24H43NO/c1-18(15-23(3,4)5)13-14-20(19(2)16-24(6,7)8)17-26-22-12-10-9-11-21(22)25/h9-12,18-20H,13-17,25H2,1-8H3
InChIKeyHGQBRBXGVRFTTN-UHFFFAOYSA-N
MW361.61 g/mol
LogP7.19
Rot. Bonds9

About 2-[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctoxy]aniline

2-[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctoxy]aniline (PubChem CID 4246683) has the molecular formula C24H43NO and a molecular weight of 361.61 g/mol. Its IUPAC name is 2-[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctoxy]aniline.

Molecular Properties

Compound Name2-[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctoxy]aniline
PubChem CID4246683
Molecular FormulaC24H43NO
Molecular Weight361.61 g/mol
Exact Mass361.33
IUPAC Name2-[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctoxy]aniline
SMILESCC(CCC(COc1ccccc1N)C(C)CC(C)(C)C)CC(C)(C)C
InChIInChI=1S/C24H43NO/c1-18(15-23(3,4)5)13-14-20(19(2)16-24(6,7)8)17-26-22-12-10-9-11-21(22)25/h9-12,18-20H,13-17,25H2,1-8H3
InChIKeyHGQBRBXGVRFTTN-UHFFFAOYSA-N
XLogP7.19
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.61
LogP ≤ 57.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-(2-methylpentoxy)aniline
CID 45075234
3-[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctoxy]propyl-diphenyl-propan-2-ylsilane
CID 165167392
[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctyl] 2-tert-butylcyclohexane-1-carboxylate
CID 167430836
1-(2-aminophenoxy)propane-2-sulfonic acid
CID 87262430
1-(2-aminophenoxy)-3-(3-methylbutoxy)propan-2-ol
CID 62269721
2-[2-[2-[2-(2-aminophenoxy)ethoxy]ethoxy]ethoxy]aniline
CID 666143
1-(2-methoxyphenoxy)-4,4-dimethylpentan-2-amine
CID 117241707
2-(2-amino-4,4-dimethylpentoxy)phenol
CID 117241706
[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctyl] 4-tert-butylcyclohexane-1-carboxylate
CID 167430842
2-(3,3-difluoropropoxy)aniline
CID 84660949
2-[2-[bis(3-methylbutyl)amino]ethoxy]aniline
CID 107869353
1-(2-aminophenoxy)-3-[2-(2-methoxyethoxy)ethoxy]propan-2-ol
CID 104560220

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctoxy]aniline?
The IUPAC name of 2-[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctoxy]aniline (CID 4246683) is 2-[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctoxy]aniline.
What is the SMILES notation for 2-[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctoxy]aniline?
The canonical SMILES for 2-[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctoxy]aniline is CC(CCC(COc1ccccc1N)C(C)CC(C)(C)C)CC(C)(C)C.
What is the InChIKey of 2-[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctoxy]aniline?
The InChIKey is HGQBRBXGVRFTTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H43NO/c1-18(15-23(3,4)5)13-14-20(19(2)16-24(6,7)8)17-26-22-12-10-9-11-21(22)25/h9-12,18-20H,13-17,25H2,1-8H3.
What are the key properties of 2-[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctoxy]aniline?
2-[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctoxy]aniline has a molecular weight of 361.61 g/mol, XLogP of 7.19, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctoxy]aniline is sourced from PubChem (CID 4246683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).