3-[1-(1,4-dioxan-2-ylmethylamino)ethyl]benzonitrile

C14H18N2O2 — CID 54907263

IUPAC3-[1-(1,4-dioxan-2-ylmethylamino)ethyl]benzonitrile
SMILESCC(NCC1COCCO1)c1cccc(C#N)c1
InChIInChI=1S/C14H18N2O2/c1-11(13-4-2-3-12(7-13)8-15)16-9-14-10-17-5-6-18-14/h2-4,7,11,14,16H,5-6,9-10H2,1H3
InChIKeyAPCXHCBZPZGLCQ-UHFFFAOYSA-N
MW246.31 g/mol
LogP1.62
Rot. Bonds4

About 3-[1-(1,4-dioxan-2-ylmethylamino)ethyl]benzonitrile

3-[1-(1,4-dioxan-2-ylmethylamino)ethyl]benzonitrile (PubChem CID 54907263) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is 3-[1-(1,4-dioxan-2-ylmethylamino)ethyl]benzonitrile.

Molecular Properties

Compound Name3-[1-(1,4-dioxan-2-ylmethylamino)ethyl]benzonitrile
PubChem CID54907263
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name3-[1-(1,4-dioxan-2-ylmethylamino)ethyl]benzonitrile
SMILESCC(NCC1COCCO1)c1cccc(C#N)c1
InChIInChI=1S/C14H18N2O2/c1-11(13-4-2-3-12(7-13)8-15)16-9-14-10-17-5-6-18-14/h2-4,7,11,14,16H,5-6,9-10H2,1H3
InChIKeyAPCXHCBZPZGLCQ-UHFFFAOYSA-N
XLogP1.62
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.62
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
N-(1,4-dioxan-2-ylmethyl)-1-(3-methoxyphenyl)ethanamine
CID 54907826
3-(1,4-dioxan-2-ylmethylamino)benzonitrile
CID 102815503
3-[1-(cyclobutylmethylamino)ethyl]benzonitrile
CID 43775260
1-(3,4-dichlorophenyl)-N-(1,4-dioxan-2-ylmethyl)ethanamine
CID 54907448
1-(3,4-difluorophenyl)-N-(1,4-dioxan-2-ylmethyl)ethanamine
CID 54907301
3-[1-(cyclohexylmethylamino)ethyl]benzonitrile
CID 43775658
3-[(1,4-dioxan-2-ylmethylamino)methyl]benzonitrile
CID 54893348
3-[1-[(4-ethylcyclohexyl)methylamino]ethyl]benzonitrile
CID 60973082
3-[1-(cyanomethylamino)ethyl]benzonitrile
CID 130736059
3-[1-[3-(oxolan-2-ylmethoxy)propylamino]ethyl]benzonitrile
CID 43770038
3-[(1R)-1-(ethylamino)ethyl]benzonitrile
CID 93280862

Frequently Asked Questions

What is the IUPAC name of 3-[1-(1,4-dioxan-2-ylmethylamino)ethyl]benzonitrile?
The IUPAC name of 3-[1-(1,4-dioxan-2-ylmethylamino)ethyl]benzonitrile (CID 54907263) is 3-[1-(1,4-dioxan-2-ylmethylamino)ethyl]benzonitrile.
What is the SMILES notation for 3-[1-(1,4-dioxan-2-ylmethylamino)ethyl]benzonitrile?
The canonical SMILES for 3-[1-(1,4-dioxan-2-ylmethylamino)ethyl]benzonitrile is CC(NCC1COCCO1)c1cccc(C#N)c1.
What is the InChIKey of 3-[1-(1,4-dioxan-2-ylmethylamino)ethyl]benzonitrile?
The InChIKey is APCXHCBZPZGLCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-11(13-4-2-3-12(7-13)8-15)16-9-14-10-17-5-6-18-14/h2-4,7,11,14,16H,5-6,9-10H2,1H3.
What are the key properties of 3-[1-(1,4-dioxan-2-ylmethylamino)ethyl]benzonitrile?
3-[1-(1,4-dioxan-2-ylmethylamino)ethyl]benzonitrile has a molecular weight of 246.31 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(1,4-dioxan-2-ylmethylamino)ethyl]benzonitrile is sourced from PubChem (CID 54907263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).