N,N-diethyl-4-[(oxan-3-ylmethylamino)methyl]aniline

C17H28N2O — CID 61019907

IUPACN,N-diethyl-4-[(oxan-3-ylmethylamino)methyl]aniline
SMILESCCN(CC)c1ccc(CNCC2CCCOC2)cc1
InChIInChI=1S/C17H28N2O/c1-3-19(4-2)17-9-7-15(8-10-17)12-18-13-16-6-5-11-20-14-16/h7-10,16,18H,3-6,11-14H2,1-2H3
InChIKeyWIXGDYMGOQUXQW-UHFFFAOYSA-N
MW276.42 g/mol
LogP3.05
Rot. Bonds7

About N,N-diethyl-4-[(oxan-3-ylmethylamino)methyl]aniline

N,N-diethyl-4-[(oxan-3-ylmethylamino)methyl]aniline (PubChem CID 61019907) has the molecular formula C17H28N2O and a molecular weight of 276.42 g/mol. Its IUPAC name is N,N-diethyl-4-[(oxan-3-ylmethylamino)methyl]aniline.

Molecular Properties

Compound NameN,N-diethyl-4-[(oxan-3-ylmethylamino)methyl]aniline
PubChem CID61019907
Molecular FormulaC17H28N2O
Molecular Weight276.42 g/mol
Exact Mass276.22
IUPAC NameN,N-diethyl-4-[(oxan-3-ylmethylamino)methyl]aniline
SMILESCCN(CC)c1ccc(CNCC2CCCOC2)cc1
InChIInChI=1S/C17H28N2O/c1-3-19(4-2)17-9-7-15(8-10-17)12-18-13-16-6-5-11-20-14-16/h7-10,16,18H,3-6,11-14H2,1-2H3
InChIKeyWIXGDYMGOQUXQW-UHFFFAOYSA-N
XLogP3.05
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 53.05
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'}

Analyze N,N-diethyl-4-[(oxan-3-ylmethylamino)methyl]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(4-cyclopropylphenyl)methyl]-1-(oxan-3-yl)methanamine
CID 79978645
N-[[4-(diethylamino)phenyl]methyl]oxan-3-amine
CID 63360053
N-[(4-methylphenyl)methyl]-1-(oxolan-3-yl)methanamine
CID 43196113
N-[(3,4-dimethylphenyl)methyl]-1-(oxan-3-yl)methanamine
CID 54906123
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(oxan-3-yl)methanamine
CID 54906782
N-[(3,4-dichlorophenyl)methyl]-1-(oxan-3-yl)methanamine
CID 54906440
4-[(2-cyclohexylethylamino)methyl]-N,N-diethylaniline
CID 63448419
N-(furan-3-ylmethyl)-1-(oxan-3-yl)methanamine
CID 63001698
N-[(6-methoxy-3-pyridinyl)methyl]-1-(oxan-3-yl)methanamine
CID 55241639
N-[(3-bromo-4-chlorophenyl)methyl]-1-(oxan-3-yl)methanamine
CID 83235438
1-(oxan-3-yl)-N-[(3,4,5-trifluorophenyl)methyl]methanamine
CID 55147927
N,N-diethyl-4-[[(4-methylmorpholin-2-yl)methylamino]methyl]aniline
CID 78942834

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[(oxan-3-ylmethylamino)methyl]aniline?
The IUPAC name of N,N-diethyl-4-[(oxan-3-ylmethylamino)methyl]aniline (CID 61019907) is N,N-diethyl-4-[(oxan-3-ylmethylamino)methyl]aniline.
What is the SMILES notation for N,N-diethyl-4-[(oxan-3-ylmethylamino)methyl]aniline?
The canonical SMILES for N,N-diethyl-4-[(oxan-3-ylmethylamino)methyl]aniline is CCN(CC)c1ccc(CNCC2CCCOC2)cc1.
What is the InChIKey of N,N-diethyl-4-[(oxan-3-ylmethylamino)methyl]aniline?
The InChIKey is WIXGDYMGOQUXQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O/c1-3-19(4-2)17-9-7-15(8-10-17)12-18-13-16-6-5-11-20-14-16/h7-10,16,18H,3-6,11-14H2,1-2H3.
What are the key properties of N,N-diethyl-4-[(oxan-3-ylmethylamino)methyl]aniline?
N,N-diethyl-4-[(oxan-3-ylmethylamino)methyl]aniline has a molecular weight of 276.42 g/mol, XLogP of 3.05, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[(oxan-3-ylmethylamino)methyl]aniline is sourced from PubChem (CID 61019907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).