N-(1,4-dioxan-2-ylmethyl)-1-(3-methoxyphenyl)ethanamine

C14H21NO3 — CID 54907826

IUPACN-(1,4-dioxan-2-ylmethyl)-1-(3-methoxyphenyl)ethanamine
SMILESCOc1cccc(C(C)NCC2COCCO2)c1
InChIInChI=1S/C14H21NO3/c1-11(12-4-3-5-13(8-12)16-2)15-9-14-10-17-6-7-18-14/h3-5,8,11,14-15H,6-7,9-10H2,1-2H3
InChIKeyZUXSGVFQXSTSFE-UHFFFAOYSA-N
MW251.33 g/mol
LogP1.76
Rot. Bonds5

About N-(1,4-dioxan-2-ylmethyl)-1-(3-methoxyphenyl)ethanamine

N-(1,4-dioxan-2-ylmethyl)-1-(3-methoxyphenyl)ethanamine (PubChem CID 54907826) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is N-(1,4-dioxan-2-ylmethyl)-1-(3-methoxyphenyl)ethanamine.

Molecular Properties

Compound NameN-(1,4-dioxan-2-ylmethyl)-1-(3-methoxyphenyl)ethanamine
PubChem CID54907826
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC NameN-(1,4-dioxan-2-ylmethyl)-1-(3-methoxyphenyl)ethanamine
SMILESCOc1cccc(C(C)NCC2COCCO2)c1
InChIInChI=1S/C14H21NO3/c1-11(12-4-3-5-13(8-12)16-2)15-9-14-10-17-6-7-18-14/h3-5,8,11,14-15H,6-7,9-10H2,1-2H3
InChIKeyZUXSGVFQXSTSFE-UHFFFAOYSA-N
XLogP1.76
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-chlorophenyl)-N-(1,4-dioxan-2-ylmethyl)ethanamine
CID 54907396
(1R)-1-(3-methoxyphenyl)-N-(oxolan-3-ylmethyl)ethanamine
CID 81376792
(1S)-1-(3-methoxyphenyl)-N-(oxan-4-ylmethyl)ethanamine
CID 81376149
1-(2,5-dimethoxyphenyl)-N-(1,4-dioxan-2-ylmethyl)ethanamine
CID 61023281
3-[1-(1,4-dioxan-2-ylmethylamino)ethyl]benzonitrile
CID 54907263
1-(3,4-dichlorophenyl)-N-(1,4-dioxan-2-ylmethyl)ethanamine
CID 54907448
(1R)-1-(3-methoxyphenyl)-N-[(4-phenylmorpholin-2-yl)methyl]ethanamine;hydrochloride
CID 159891151
4-[[1-(3-methoxyphenyl)ethylamino]methyl]cyclohexan-1-ol
CID 106126753
(1R)-N-(cycloheptylmethyl)-1-(3-methoxyphenyl)ethanamine
CID 81375787
(1R)-N-(3,4-dihydro-2H-pyran-2-ylmethyl)-1-(3-methoxyphenyl)ethanamine
CID 81376644
N-[[4-(4-fluorophenyl)morpholin-3-yl]methyl]-1-(3-methoxyphenyl)ethanamine
CID 72679887
N-(1,4-dioxan-2-ylmethyl)-1-[4-(2-methylpropyl)phenyl]ethanamine
CID 61024592

Frequently Asked Questions

What is the IUPAC name of N-(1,4-dioxan-2-ylmethyl)-1-(3-methoxyphenyl)ethanamine?
The IUPAC name of N-(1,4-dioxan-2-ylmethyl)-1-(3-methoxyphenyl)ethanamine (CID 54907826) is N-(1,4-dioxan-2-ylmethyl)-1-(3-methoxyphenyl)ethanamine.
What is the SMILES notation for N-(1,4-dioxan-2-ylmethyl)-1-(3-methoxyphenyl)ethanamine?
The canonical SMILES for N-(1,4-dioxan-2-ylmethyl)-1-(3-methoxyphenyl)ethanamine is COc1cccc(C(C)NCC2COCCO2)c1.
What is the InChIKey of N-(1,4-dioxan-2-ylmethyl)-1-(3-methoxyphenyl)ethanamine?
The InChIKey is ZUXSGVFQXSTSFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-11(12-4-3-5-13(8-12)16-2)15-9-14-10-17-6-7-18-14/h3-5,8,11,14-15H,6-7,9-10H2,1-2H3.
What are the key properties of N-(1,4-dioxan-2-ylmethyl)-1-(3-methoxyphenyl)ethanamine?
N-(1,4-dioxan-2-ylmethyl)-1-(3-methoxyphenyl)ethanamine has a molecular weight of 251.33 g/mol, XLogP of 1.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,4-dioxan-2-ylmethyl)-1-(3-methoxyphenyl)ethanamine is sourced from PubChem (CID 54907826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).