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

C13H17Cl2NO2 — CID 54907448

IUPAC1-(3,4-dichlorophenyl)-N-(1,4-dioxan-2-ylmethyl)ethanamine
SMILESCC(NCC1COCCO1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H17Cl2NO2/c1-9(10-2-3-12(14)13(15)6-10)16-7-11-8-17-4-5-18-11/h2-3,6,9,11,16H,4-5,7-8H2,1H3
InChIKeyYFYTYRHSFCFEDG-UHFFFAOYSA-N
MW290.19 g/mol
LogP3.06
Rot. Bonds4

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

1-(3,4-dichlorophenyl)-N-(1,4-dioxan-2-ylmethyl)ethanamine (PubChem CID 54907448) has the molecular formula C13H17Cl2NO2 and a molecular weight of 290.19 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-N-(1,4-dioxan-2-ylmethyl)ethanamine.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-N-(1,4-dioxan-2-ylmethyl)ethanamine
PubChem CID54907448
Molecular FormulaC13H17Cl2NO2
Molecular Weight290.19 g/mol
Exact Mass289.06
IUPAC Name1-(3,4-dichlorophenyl)-N-(1,4-dioxan-2-ylmethyl)ethanamine
SMILESCC(NCC1COCCO1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H17Cl2NO2/c1-9(10-2-3-12(14)13(15)6-10)16-7-11-8-17-4-5-18-11/h2-3,6,9,11,16H,4-5,7-8H2,1H3
InChIKeyYFYTYRHSFCFEDG-UHFFFAOYSA-N
XLogP3.06
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.19
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-chlorophenyl)-N-(1,4-dioxan-2-ylmethyl)ethanamine
CID 54907396
1-(3,4-difluorophenyl)-N-(1,4-dioxan-2-ylmethyl)ethanamine
CID 54907301
1-(3,4-dichlorophenyl)-N-[(4-methylmorpholin-2-yl)methyl]ethanamine
CID 78960515
N-(1,4-dioxan-2-ylmethyl)-1-[4-(2-methylpropyl)phenyl]ethanamine
CID 61024592
5-[1-(1,4-dioxan-2-ylmethylamino)ethyl]-1,3-dihydrobenzimidazol-2-one
CID 61024867
N-(1,4-dioxan-2-ylmethyl)-1-(3-methoxyphenyl)ethanamine
CID 54907826
1-(2,4-dichloro-5-fluorophenyl)-N-(1,4-dioxan-2-ylmethyl)ethanamine
CID 54907786
3-[1-(1,4-dioxan-2-ylmethylamino)ethyl]benzonitrile
CID 54907263
1-(3,4-dichlorophenyl)-N-[(5-methyloxolan-2-yl)methyl]ethanamine
CID 82834051
N-[(3,4-dichlorophenyl)methyl]-1-(1,4-dioxan-2-yl)methanamine
CID 54893724
N-(1,4-dioxan-2-ylmethyl)-1-(2-methylpyrazol-3-yl)ethanamine
CID 106757647
1-(3-chloro-4-fluorophenyl)-N-(oxolan-3-ylmethyl)ethanamine
CID 54931991

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-N-(1,4-dioxan-2-ylmethyl)ethanamine?
The IUPAC name of 1-(3,4-dichlorophenyl)-N-(1,4-dioxan-2-ylmethyl)ethanamine (CID 54907448) is 1-(3,4-dichlorophenyl)-N-(1,4-dioxan-2-ylmethyl)ethanamine.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-N-(1,4-dioxan-2-ylmethyl)ethanamine?
The canonical SMILES for 1-(3,4-dichlorophenyl)-N-(1,4-dioxan-2-ylmethyl)ethanamine is CC(NCC1COCCO1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-N-(1,4-dioxan-2-ylmethyl)ethanamine?
The InChIKey is YFYTYRHSFCFEDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2NO2/c1-9(10-2-3-12(14)13(15)6-10)16-7-11-8-17-4-5-18-11/h2-3,6,9,11,16H,4-5,7-8H2,1H3.
What are the key properties of 1-(3,4-dichlorophenyl)-N-(1,4-dioxan-2-ylmethyl)ethanamine?
1-(3,4-dichlorophenyl)-N-(1,4-dioxan-2-ylmethyl)ethanamine has a molecular weight of 290.19 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-N-(1,4-dioxan-2-ylmethyl)ethanamine is sourced from PubChem (CID 54907448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).