4-[[2-(2-ethyl-2-methyl-4-propan-2-yloxan-4-yl)ethylamino]methyl]-N,N-dimethylaniline

C22H38N2O — CID 3799475

IUPAC4-[[2-(2-ethyl-2-methyl-4-propan-2-yloxan-4-yl)ethylamino]methyl]-N,N-dimethylaniline
SMILESCCC1(C)CC(CCNCc2ccc(N(C)C)cc2)(C(C)C)CCO1
InChIInChI=1S/C22H38N2O/c1-7-21(4)17-22(18(2)3,13-15-25-21)12-14-23-16-19-8-10-20(11-9-19)24(5)6/h8-11,18,23H,7,12-17H2,1-6H3
InChIKeyILLKWPMHYLYABF-UHFFFAOYSA-N
MW346.56 g/mol
LogP4.85
Rot. Bonds8

About 4-[[2-(2-ethyl-2-methyl-4-propan-2-yloxan-4-yl)ethylamino]methyl]-N,N-dimethylaniline

4-[[2-(2-ethyl-2-methyl-4-propan-2-yloxan-4-yl)ethylamino]methyl]-N,N-dimethylaniline (PubChem CID 3799475) has the molecular formula C22H38N2O and a molecular weight of 346.56 g/mol. Its IUPAC name is 4-[[2-(2-ethyl-2-methyl-4-propan-2-yloxan-4-yl)ethylamino]methyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[[2-(2-ethyl-2-methyl-4-propan-2-yloxan-4-yl)ethylamino]methyl]-N,N-dimethylaniline
PubChem CID3799475
Molecular FormulaC22H38N2O
Molecular Weight346.56 g/mol
Exact Mass346.30
IUPAC Name4-[[2-(2-ethyl-2-methyl-4-propan-2-yloxan-4-yl)ethylamino]methyl]-N,N-dimethylaniline
SMILESCCC1(C)CC(CCNCc2ccc(N(C)C)cc2)(C(C)C)CCO1
InChIInChI=1S/C22H38N2O/c1-7-21(4)17-22(18(2)3,13-15-25-21)12-14-23-16-19-8-10-20(11-9-19)24(5)6/h8-11,18,23H,7,12-17H2,1-6H3
InChIKeyILLKWPMHYLYABF-UHFFFAOYSA-N
XLogP4.85
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.56
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(1S)-1-(4-chlorophenyl)-N-[2-[(2S,4R)-2-ethyl-2-methyl-4-propan-2-yloxan-4-yl]ethyl]ethanamine
CID 7707404
2-[2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]-N-[(4-fluorophenyl)methyl]ethanamine
CID 3132849
2-[(2R,4R)-2-ethyl-4-(4-fluorophenyl)-2-methyloxan-4-yl]-N-[(4-fluorophenyl)methyl]ethanamine
CID 7098375
2-[(2R,4S)-2-ethyl-2-methyl-4-(3-methylbutyl)oxan-4-yl]-N-[(4-propan-2-yloxyphenyl)methyl]ethanamine
CID 7091208
N-(1,3-benzodioxol-5-ylmethyl)-2-[(2R,4S)-2-ethyl-2-methyl-4-(3-methylbutyl)oxan-4-yl]ethanamine
CID 7091291
2-[(2R,4R)-2-ethyl-4-(4-methoxyphenyl)-2-methyloxan-4-yl]-N-[(4-methoxyphenyl)methyl]ethanamine
CID 7077557
4-[[[4-(dimethylamino)phenyl]methylamino]methyl]-2,2-dimethyloxan-4-ol
CID 2902360
[(1S)-1-(4-chlorophenyl)ethyl]-[2-[(2R,4S)-2-ethyl-2-methyl-4-propan-2-yloxan-4-yl]ethyl]azanium
CID 7707397
N-benzyl-2-[(2S,4R)-2-ethyl-4-(2-methoxyphenyl)-2-methyloxan-4-yl]ethanamine
CID 7102250
N-[[4-(dimethylamino)phenyl]methyl]-N'-(2,2-dimethyloxan-4-yl)ethane-1,2-diamine
CID 42649549
N,N'-bis[[4-(dimethylamino)phenyl]methyl]octane-1,8-diamine
CID 3029601
(E)-N-[2-[(4R)-2,2-dimethyl-4-propan-2-yloxan-4-yl]ethyl]-3-phenylprop-2-en-1-amine
CID 7095027

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2-ethyl-2-methyl-4-propan-2-yloxan-4-yl)ethylamino]methyl]-N,N-dimethylaniline?
The IUPAC name of 4-[[2-(2-ethyl-2-methyl-4-propan-2-yloxan-4-yl)ethylamino]methyl]-N,N-dimethylaniline (CID 3799475) is 4-[[2-(2-ethyl-2-methyl-4-propan-2-yloxan-4-yl)ethylamino]methyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[[2-(2-ethyl-2-methyl-4-propan-2-yloxan-4-yl)ethylamino]methyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[[2-(2-ethyl-2-methyl-4-propan-2-yloxan-4-yl)ethylamino]methyl]-N,N-dimethylaniline is CCC1(C)CC(CCNCc2ccc(N(C)C)cc2)(C(C)C)CCO1.
What is the InChIKey of 4-[[2-(2-ethyl-2-methyl-4-propan-2-yloxan-4-yl)ethylamino]methyl]-N,N-dimethylaniline?
The InChIKey is ILLKWPMHYLYABF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N2O/c1-7-21(4)17-22(18(2)3,13-15-25-21)12-14-23-16-19-8-10-20(11-9-19)24(5)6/h8-11,18,23H,7,12-17H2,1-6H3.
What are the key properties of 4-[[2-(2-ethyl-2-methyl-4-propan-2-yloxan-4-yl)ethylamino]methyl]-N,N-dimethylaniline?
4-[[2-(2-ethyl-2-methyl-4-propan-2-yloxan-4-yl)ethylamino]methyl]-N,N-dimethylaniline has a molecular weight of 346.56 g/mol, XLogP of 4.85, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2-ethyl-2-methyl-4-propan-2-yloxan-4-yl)ethylamino]methyl]-N,N-dimethylaniline is sourced from PubChem (CID 3799475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).