4-[1-(ethylamino)ethyl]-N-methyl-N-(oxan-3-ylmethyl)aniline

C17H28N2O — CID 63712227

IUPAC4-[1-(ethylamino)ethyl]-N-methyl-N-(oxan-3-ylmethyl)aniline
SMILESCCNC(C)c1ccc(N(C)CC2CCCOC2)cc1
InChIInChI=1S/C17H28N2O/c1-4-18-14(2)16-7-9-17(10-8-16)19(3)12-15-6-5-11-20-13-15/h7-10,14-15,18H,4-6,11-13H2,1-3H3
InChIKeyHRJVLNFTTDSXBJ-UHFFFAOYSA-N
MW276.42 g/mol
LogP3.22
Rot. Bonds6

About 4-[1-(ethylamino)ethyl]-N-methyl-N-(oxan-3-ylmethyl)aniline

4-[1-(ethylamino)ethyl]-N-methyl-N-(oxan-3-ylmethyl)aniline (PubChem CID 63712227) has the molecular formula C17H28N2O and a molecular weight of 276.42 g/mol. Its IUPAC name is 4-[1-(ethylamino)ethyl]-N-methyl-N-(oxan-3-ylmethyl)aniline.

Molecular Properties

Compound Name4-[1-(ethylamino)ethyl]-N-methyl-N-(oxan-3-ylmethyl)aniline
PubChem CID63712227
Molecular FormulaC17H28N2O
Molecular Weight276.42 g/mol
Exact Mass276.22
IUPAC Name4-[1-(ethylamino)ethyl]-N-methyl-N-(oxan-3-ylmethyl)aniline
SMILESCCNC(C)c1ccc(N(C)CC2CCCOC2)cc1
InChIInChI=1S/C17H28N2O/c1-4-18-14(2)16-7-9-17(10-8-16)19(3)12-15-6-5-11-20-13-15/h7-10,14-15,18H,4-6,11-13H2,1-3H3
InChIKeyHRJVLNFTTDSXBJ-UHFFFAOYSA-N
XLogP3.22
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 53.22
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'}

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Related Compounds

2-[1-(ethylamino)ethyl]-4-fluoro-N-methyl-N-(oxan-3-ylmethyl)aniline
CID 63711528
1-N-ethyl-2-N-methyl-2-N-(oxan-3-ylmethyl)-1-phenylpropane-1,2-diamine
CID 63727332
(1R)-1-(4-bromophenyl)-N-(oxan-3-ylmethyl)ethanamine
CID 81354216
2-N-ethyl-3-N-methyl-3-N-(oxan-3-ylmethyl)butane-2,3-diamine
CID 63727178
N'-hydroxy-4-[methyl(oxan-3-ylmethyl)amino]benzenecarboximidamide
CID 76951558
N-methyl-N-(oxan-2-ylmethyl)-4-[1-(propylamino)ethyl]aniline
CID 61432333
1-[4-[1-(ethylamino)ethyl]-N-methylanilino]propan-2-ol
CID 62333161
4-[1-[methyl(oxan-3-ylmethyl)amino]ethyl]aniline
CID 63726580
N-methyl-N-(oxan-3-ylmethyl)-1,2,3,4-tetrahydroquinolin-7-amine
CID 81214678
1-[3-bromo-4-[methyl(oxan-3-ylmethyl)amino]phenyl]ethanol
CID 63711363
4-(1-aminoethyl)-2-fluoro-N-methyl-N-(oxan-3-ylmethyl)aniline
CID 55227392
4-[(1S)-1-aminoethyl]-2-chloro-N-methyl-N-(oxan-3-ylmethyl)aniline
CID 78948262

Frequently Asked Questions

What is the IUPAC name of 4-[1-(ethylamino)ethyl]-N-methyl-N-(oxan-3-ylmethyl)aniline?
The IUPAC name of 4-[1-(ethylamino)ethyl]-N-methyl-N-(oxan-3-ylmethyl)aniline (CID 63712227) is 4-[1-(ethylamino)ethyl]-N-methyl-N-(oxan-3-ylmethyl)aniline.
What is the SMILES notation for 4-[1-(ethylamino)ethyl]-N-methyl-N-(oxan-3-ylmethyl)aniline?
The canonical SMILES for 4-[1-(ethylamino)ethyl]-N-methyl-N-(oxan-3-ylmethyl)aniline is CCNC(C)c1ccc(N(C)CC2CCCOC2)cc1.
What is the InChIKey of 4-[1-(ethylamino)ethyl]-N-methyl-N-(oxan-3-ylmethyl)aniline?
The InChIKey is HRJVLNFTTDSXBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O/c1-4-18-14(2)16-7-9-17(10-8-16)19(3)12-15-6-5-11-20-13-15/h7-10,14-15,18H,4-6,11-13H2,1-3H3.
What are the key properties of 4-[1-(ethylamino)ethyl]-N-methyl-N-(oxan-3-ylmethyl)aniline?
4-[1-(ethylamino)ethyl]-N-methyl-N-(oxan-3-ylmethyl)aniline has a molecular weight of 276.42 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(ethylamino)ethyl]-N-methyl-N-(oxan-3-ylmethyl)aniline is sourced from PubChem (CID 63712227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).