N-ethyl-N-[1-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethyl]aniline

C24H35NO — CID 70632889

IUPACN-ethyl-N-[1-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethyl]aniline
SMILESCCN(c1ccccc1)C(C)Oc1ccc(C(C)(C)CC(C)(C)C)cc1
InChIInChI=1S/C24H35NO/c1-8-25(21-12-10-9-11-13-21)19(2)26-22-16-14-20(15-17-22)24(6,7)18-23(3,4)5/h9-17,19H,8,18H2,1-7H3
InChIKeyOZINKHRNQLCNOA-UHFFFAOYSA-N
MW353.55 g/mol
LogP6.65
Rot. Bonds7

About N-ethyl-N-[1-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethyl]aniline

N-ethyl-N-[1-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethyl]aniline (PubChem CID 70632889) has the molecular formula C24H35NO and a molecular weight of 353.55 g/mol. Its IUPAC name is N-ethyl-N-[1-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethyl]aniline.

Molecular Properties

Compound NameN-ethyl-N-[1-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethyl]aniline
PubChem CID70632889
Molecular FormulaC24H35NO
Molecular Weight353.55 g/mol
Exact Mass353.27
IUPAC NameN-ethyl-N-[1-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethyl]aniline
SMILESCCN(c1ccccc1)C(C)Oc1ccc(C(C)(C)CC(C)(C)C)cc1
InChIInChI=1S/C24H35NO/c1-8-25(21-12-10-9-11-13-21)19(2)26-22-16-14-20(15-17-22)24(6,7)18-23(3,4)5/h9-17,19H,8,18H2,1-7H3
InChIKeyOZINKHRNQLCNOA-UHFFFAOYSA-N
XLogP6.65
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.55
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[1-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethyl]aniline?
The IUPAC name of N-ethyl-N-[1-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethyl]aniline (CID 70632889) is N-ethyl-N-[1-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethyl]aniline.
What is the SMILES notation for N-ethyl-N-[1-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethyl]aniline?
The canonical SMILES for N-ethyl-N-[1-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethyl]aniline is CCN(c1ccccc1)C(C)Oc1ccc(C(C)(C)CC(C)(C)C)cc1.
What is the InChIKey of N-ethyl-N-[1-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethyl]aniline?
The InChIKey is OZINKHRNQLCNOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35NO/c1-8-25(21-12-10-9-11-13-21)19(2)26-22-16-14-20(15-17-22)24(6,7)18-23(3,4)5/h9-17,19H,8,18H2,1-7H3.
What are the key properties of N-ethyl-N-[1-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethyl]aniline?
N-ethyl-N-[1-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethyl]aniline has a molecular weight of 353.55 g/mol, XLogP of 6.65, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[1-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethyl]aniline is sourced from PubChem (CID 70632889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).