N-(2,2-dimethoxyethyl)-2,4-di(propan-2-yl)aniline

C16H27NO2 — CID 63697413

IUPACN-(2,2-dimethoxyethyl)-2,4-di(propan-2-yl)aniline
SMILESCOC(CNc1ccc(C(C)C)cc1C(C)C)OC
InChIInChI=1S/C16H27NO2/c1-11(2)13-7-8-15(14(9-13)12(3)4)17-10-16(18-5)19-6/h7-9,11-12,16-17H,10H2,1-6H3
InChIKeyNAFXVUGPZCQSMO-UHFFFAOYSA-N
MW265.40 g/mol
LogP3.96
Rot. Bonds7

About N-(2,2-dimethoxyethyl)-2,4-di(propan-2-yl)aniline

N-(2,2-dimethoxyethyl)-2,4-di(propan-2-yl)aniline (PubChem CID 63697413) has the molecular formula C16H27NO2 and a molecular weight of 265.40 g/mol. Its IUPAC name is N-(2,2-dimethoxyethyl)-2,4-di(propan-2-yl)aniline.

Molecular Properties

Compound NameN-(2,2-dimethoxyethyl)-2,4-di(propan-2-yl)aniline
PubChem CID63697413
Molecular FormulaC16H27NO2
Molecular Weight265.40 g/mol
Exact Mass265.20
IUPAC NameN-(2,2-dimethoxyethyl)-2,4-di(propan-2-yl)aniline
SMILESCOC(CNc1ccc(C(C)C)cc1C(C)C)OC
InChIInChI=1S/C16H27NO2/c1-11(2)13-7-8-15(14(9-13)12(3)4)17-10-16(18-5)19-6/h7-9,11-12,16-17H,10H2,1-6H3
InChIKeyNAFXVUGPZCQSMO-UHFFFAOYSA-N
XLogP3.96
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.40
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(2,2-dimethoxyethyl)-2,4-di(propan-2-yl)aniline?
The IUPAC name of N-(2,2-dimethoxyethyl)-2,4-di(propan-2-yl)aniline (CID 63697413) is N-(2,2-dimethoxyethyl)-2,4-di(propan-2-yl)aniline.
What is the SMILES notation for N-(2,2-dimethoxyethyl)-2,4-di(propan-2-yl)aniline?
The canonical SMILES for N-(2,2-dimethoxyethyl)-2,4-di(propan-2-yl)aniline is COC(CNc1ccc(C(C)C)cc1C(C)C)OC.
What is the InChIKey of N-(2,2-dimethoxyethyl)-2,4-di(propan-2-yl)aniline?
The InChIKey is NAFXVUGPZCQSMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO2/c1-11(2)13-7-8-15(14(9-13)12(3)4)17-10-16(18-5)19-6/h7-9,11-12,16-17H,10H2,1-6H3.
What are the key properties of N-(2,2-dimethoxyethyl)-2,4-di(propan-2-yl)aniline?
N-(2,2-dimethoxyethyl)-2,4-di(propan-2-yl)aniline has a molecular weight of 265.40 g/mol, XLogP of 3.96, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethoxyethyl)-2,4-di(propan-2-yl)aniline is sourced from PubChem (CID 63697413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).