(4-tert-butylphenyl)-[2-(chloromethyl)morpholin-4-yl]methanone

C16H22ClNO2 — CID 81210456

IUPAC(4-tert-butylphenyl)-[2-(chloromethyl)morpholin-4-yl]methanone
SMILESCC(C)(C)c1ccc(C(=O)N2CCOC(CCl)C2)cc1
InChIInChI=1S/C16H22ClNO2/c1-16(2,3)13-6-4-12(5-7-13)15(19)18-8-9-20-14(10-17)11-18/h4-7,14H,8-11H2,1-3H3
InChIKeyHXEGFQGEZPUIQU-UHFFFAOYSA-N
MW295.81 g/mol
LogP3.06
Rot. Bonds2

About (4-tert-butylphenyl)-[2-(chloromethyl)morpholin-4-yl]methanone

(4-tert-butylphenyl)-[2-(chloromethyl)morpholin-4-yl]methanone (PubChem CID 81210456) has the molecular formula C16H22ClNO2 and a molecular weight of 295.81 g/mol. Its IUPAC name is (4-tert-butylphenyl)-[2-(chloromethyl)morpholin-4-yl]methanone.

Molecular Properties

Compound Name(4-tert-butylphenyl)-[2-(chloromethyl)morpholin-4-yl]methanone
PubChem CID81210456
Molecular FormulaC16H22ClNO2
Molecular Weight295.81 g/mol
Exact Mass295.13
IUPAC Name(4-tert-butylphenyl)-[2-(chloromethyl)morpholin-4-yl]methanone
SMILESCC(C)(C)c1ccc(C(=O)N2CCOC(CCl)C2)cc1
InChIInChI=1S/C16H22ClNO2/c1-16(2,3)13-6-4-12(5-7-13)15(19)18-8-9-20-14(10-17)11-18/h4-7,14H,8-11H2,1-3H3
InChIKeyHXEGFQGEZPUIQU-UHFFFAOYSA-N
XLogP3.06
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.81
LogP ≤ 53.06
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

[2-(chloromethyl)morpholin-4-yl]-(4-fluoro-3-methylphenyl)methanone
CID 81210108
[2-(chloromethyl)morpholin-4-yl]-(3,4-dimethoxyphenyl)methanone
CID 81210339
(4-tert-butylphenyl)-[3-(chloromethyl)piperidin-1-yl]methanone
CID 63393021
[2-(chloromethyl)morpholin-4-yl]-(1H-pyrazol-4-yl)methanone
CID 81210941
(2-ethylmorpholin-4-yl)-(4-sulfanylphenyl)methanone
CID 107023047
[2-(bromomethyl)morpholin-4-yl]-(4-chlorophenyl)methanone
CID 81211077
(4-tert-butylphenyl)-[(2R)-2-(5-methyl-1,2,4-oxadiazol-3-yl)morpholin-4-yl]methanone
CID 97344999
(4-tert-butylphenyl)-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]methanone
CID 102934330
[(2S)-2-methylmorpholin-4-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 51710382
[4-(4-tert-butylbenzoyl)piperazin-1-yl]-(4-tert-butylphenyl)methanone
CID 1241593
[2-(chloromethyl)morpholin-4-yl]-(5-chlorothiophen-2-yl)methanone
CID 81210583
(3,4-dichlorophenyl)-[2-(hydroxymethyl)morpholin-4-yl]methanone
CID 81207977

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl)-[2-(chloromethyl)morpholin-4-yl]methanone?
The IUPAC name of (4-tert-butylphenyl)-[2-(chloromethyl)morpholin-4-yl]methanone (CID 81210456) is (4-tert-butylphenyl)-[2-(chloromethyl)morpholin-4-yl]methanone.
What is the SMILES notation for (4-tert-butylphenyl)-[2-(chloromethyl)morpholin-4-yl]methanone?
The canonical SMILES for (4-tert-butylphenyl)-[2-(chloromethyl)morpholin-4-yl]methanone is CC(C)(C)c1ccc(C(=O)N2CCOC(CCl)C2)cc1.
What is the InChIKey of (4-tert-butylphenyl)-[2-(chloromethyl)morpholin-4-yl]methanone?
The InChIKey is HXEGFQGEZPUIQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO2/c1-16(2,3)13-6-4-12(5-7-13)15(19)18-8-9-20-14(10-17)11-18/h4-7,14H,8-11H2,1-3H3.
What are the key properties of (4-tert-butylphenyl)-[2-(chloromethyl)morpholin-4-yl]methanone?
(4-tert-butylphenyl)-[2-(chloromethyl)morpholin-4-yl]methanone has a molecular weight of 295.81 g/mol, XLogP of 3.06, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl)-[2-(chloromethyl)morpholin-4-yl]methanone is sourced from PubChem (CID 81210456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).