4-[5-chloro-2-(chloromethyl)phenyl]-2-ethylmorpholine

C13H17Cl2NO — CID 114846398

IUPAC4-[5-chloro-2-(chloromethyl)phenyl]-2-ethylmorpholine
SMILESCCC1CN(c2cc(Cl)ccc2CCl)CCO1
InChIInChI=1S/C13H17Cl2NO/c1-2-12-9-16(5-6-17-12)13-7-11(15)4-3-10(13)8-14/h3-4,7,12H,2,5-6,8-9H2,1H3
InChIKeyVGGUOJPVQCCTDC-UHFFFAOYSA-N
MW274.19 g/mol
LogP3.69
Rot. Bonds3

About 4-[5-chloro-2-(chloromethyl)phenyl]-2-ethylmorpholine

4-[5-chloro-2-(chloromethyl)phenyl]-2-ethylmorpholine (PubChem CID 114846398) has the molecular formula C13H17Cl2NO and a molecular weight of 274.19 g/mol. Its IUPAC name is 4-[5-chloro-2-(chloromethyl)phenyl]-2-ethylmorpholine.

Molecular Properties

Compound Name4-[5-chloro-2-(chloromethyl)phenyl]-2-ethylmorpholine
PubChem CID114846398
Molecular FormulaC13H17Cl2NO
Molecular Weight274.19 g/mol
Exact Mass273.07
IUPAC Name4-[5-chloro-2-(chloromethyl)phenyl]-2-ethylmorpholine
SMILESCCC1CN(c2cc(Cl)ccc2CCl)CCO1
InChIInChI=1S/C13H17Cl2NO/c1-2-12-9-16(5-6-17-12)13-7-11(15)4-3-10(13)8-14/h3-4,7,12H,2,5-6,8-9H2,1H3
InChIKeyVGGUOJPVQCCTDC-UHFFFAOYSA-N
XLogP3.69
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.19
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

[4-chloro-2-(2-ethyl-1,4-oxazepan-4-yl)phenyl]methanol
CID 114218548
[5-chloro-2-(2-ethyl-1,4-oxazepan-4-yl)phenyl]methanol
CID 114218552
2-[4-(5-chloro-2-methylphenyl)morpholin-2-yl]ethanamine
CID 82299003
4-[5-chloro-2-(chloromethyl)phenyl]-2,6-dimethylmorpholine
CID 114846280
[2-(2-ethylmorpholin-4-yl)-4-methoxyphenyl]methanamine
CID 81299705
5-chloro-2-(2-ethyl-1,4-oxazepan-4-yl)benzoic acid
CID 114218452
[4-[5-chloro-2-[(2-methoxyethylamino)methyl]phenyl]morpholin-2-yl]methanol
CID 114852870
2-[2-(2-ethylmorpholin-4-yl)-5-methylphenyl]ethanamine
CID 114055302
(1R)-1-[3-chloro-4-(2-ethylmorpholin-4-yl)phenyl]ethanamine
CID 63369544
2-(2-ethylmorpholin-4-yl)aniline
CID 43562435
1-[5-chloro-2-(chloromethyl)phenyl]-N,N-dimethylpiperidin-3-amine
CID 114846746
N-[[4-chloro-2-(2-methylmorpholin-4-yl)phenyl]methyl]cyclopropanamine
CID 114847342

Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-2-(chloromethyl)phenyl]-2-ethylmorpholine?
The IUPAC name of 4-[5-chloro-2-(chloromethyl)phenyl]-2-ethylmorpholine (CID 114846398) is 4-[5-chloro-2-(chloromethyl)phenyl]-2-ethylmorpholine.
What is the SMILES notation for 4-[5-chloro-2-(chloromethyl)phenyl]-2-ethylmorpholine?
The canonical SMILES for 4-[5-chloro-2-(chloromethyl)phenyl]-2-ethylmorpholine is CCC1CN(c2cc(Cl)ccc2CCl)CCO1.
What is the InChIKey of 4-[5-chloro-2-(chloromethyl)phenyl]-2-ethylmorpholine?
The InChIKey is VGGUOJPVQCCTDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2NO/c1-2-12-9-16(5-6-17-12)13-7-11(15)4-3-10(13)8-14/h3-4,7,12H,2,5-6,8-9H2,1H3.
What are the key properties of 4-[5-chloro-2-(chloromethyl)phenyl]-2-ethylmorpholine?
4-[5-chloro-2-(chloromethyl)phenyl]-2-ethylmorpholine has a molecular weight of 274.19 g/mol, XLogP of 3.69, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-2-(chloromethyl)phenyl]-2-ethylmorpholine is sourced from PubChem (CID 114846398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).