4-[(1,4-dioxan-2-ylmethylamino)methyl]-N,N-dimethylaniline

C14H22N2O2 — CID 54893581

IUPAC4-[(1,4-dioxan-2-ylmethylamino)methyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(CNCC2COCCO2)cc1
InChIInChI=1S/C14H22N2O2/c1-16(2)13-5-3-12(4-6-13)9-15-10-14-11-17-7-8-18-14/h3-6,14-15H,7-11H2,1-2H3
InChIKeyPLXHYBOPQMHLGQ-UHFFFAOYSA-N
MW250.34 g/mol
LogP1.26
Rot. Bonds5

About 4-[(1,4-dioxan-2-ylmethylamino)methyl]-N,N-dimethylaniline

4-[(1,4-dioxan-2-ylmethylamino)methyl]-N,N-dimethylaniline (PubChem CID 54893581) has the molecular formula C14H22N2O2 and a molecular weight of 250.34 g/mol. Its IUPAC name is 4-[(1,4-dioxan-2-ylmethylamino)methyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[(1,4-dioxan-2-ylmethylamino)methyl]-N,N-dimethylaniline
PubChem CID54893581
Molecular FormulaC14H22N2O2
Molecular Weight250.34 g/mol
Exact Mass250.17
IUPAC Name4-[(1,4-dioxan-2-ylmethylamino)methyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(CNCC2COCCO2)cc1
InChIInChI=1S/C14H22N2O2/c1-16(2)13-5-3-12(4-6-13)9-15-10-14-11-17-7-8-18-14/h3-6,14-15H,7-11H2,1-2H3
InChIKeyPLXHYBOPQMHLGQ-UHFFFAOYSA-N
XLogP1.26
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

N,N-dimethyl-4-[[[(2S)-oxolan-2-yl]methylamino]methyl]aniline
CID 834270
1-(1,4-dioxan-2-yl)-N-[(4-iodophenyl)methyl]methanamine
CID 65477569
N-[(3,4-dichlorophenyl)methyl]-1-(1,4-dioxan-2-yl)methanamine
CID 54893724
1-(1,4-dioxan-2-yl)-N-(1H-pyrrol-3-ylmethyl)methanamine
CID 66408972
2-bromo-4-[(1,4-dioxan-2-ylmethylamino)methyl]phenol
CID 60962286
N-[(3-chlorophenyl)methyl]-1-(1,4-dioxan-2-yl)methanamine
CID 60961630
4-[(1,4-dioxan-2-ylmethylamino)methyl]-2-methoxybenzonitrile
CID 106787175
4-[(1,4-dioxan-2-ylmethylamino)methyl]-2,6-dimethoxyphenol
CID 60962285
1-(1,4-dioxan-2-yl)-N-[(1-ethylpyrazol-4-yl)methyl]methanamine
CID 62126007
3-[(1,4-dioxan-2-ylmethylamino)methyl]benzonitrile
CID 54893348
N-(1,4-dioxan-2-ylmethyl)ethanamine
CID 15422769
N-[(5-bromo-3-pyridinyl)methyl]-1-(1,4-dioxan-2-yl)methanamine
CID 104796776

Frequently Asked Questions

What is the IUPAC name of 4-[(1,4-dioxan-2-ylmethylamino)methyl]-N,N-dimethylaniline?
The IUPAC name of 4-[(1,4-dioxan-2-ylmethylamino)methyl]-N,N-dimethylaniline (CID 54893581) is 4-[(1,4-dioxan-2-ylmethylamino)methyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[(1,4-dioxan-2-ylmethylamino)methyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[(1,4-dioxan-2-ylmethylamino)methyl]-N,N-dimethylaniline is CN(C)c1ccc(CNCC2COCCO2)cc1.
What is the InChIKey of 4-[(1,4-dioxan-2-ylmethylamino)methyl]-N,N-dimethylaniline?
The InChIKey is PLXHYBOPQMHLGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2/c1-16(2)13-5-3-12(4-6-13)9-15-10-14-11-17-7-8-18-14/h3-6,14-15H,7-11H2,1-2H3.
What are the key properties of 4-[(1,4-dioxan-2-ylmethylamino)methyl]-N,N-dimethylaniline?
4-[(1,4-dioxan-2-ylmethylamino)methyl]-N,N-dimethylaniline has a molecular weight of 250.34 g/mol, XLogP of 1.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,4-dioxan-2-ylmethylamino)methyl]-N,N-dimethylaniline is sourced from PubChem (CID 54893581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).