3-chloro-4-methoxy-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]butan-1-amine

C12H26ClNO4 — CID 106242330

IUPAC3-chloro-4-methoxy-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]butan-1-amine
SMILESCOCCOCCOCCNCCC(Cl)COC
InChIInChI=1S/C12H26ClNO4/c1-15-7-8-18-10-9-17-6-5-14-4-3-12(13)11-16-2/h12,14H,3-11H2,1-2H3
InChIKeyRODXOPLUVBYXFM-UHFFFAOYSA-N
MW283.80 g/mol
LogP0.90
Rot. Bonds14

About 3-chloro-4-methoxy-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]butan-1-amine

3-chloro-4-methoxy-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]butan-1-amine (PubChem CID 106242330) has the molecular formula C12H26ClNO4 and a molecular weight of 283.80 g/mol. Its IUPAC name is 3-chloro-4-methoxy-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]butan-1-amine.

Molecular Properties

Compound Name3-chloro-4-methoxy-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]butan-1-amine
PubChem CID106242330
Molecular FormulaC12H26ClNO4
Molecular Weight283.80 g/mol
Exact Mass283.16
IUPAC Name3-chloro-4-methoxy-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]butan-1-amine
SMILESCOCCOCCOCCNCCC(Cl)COC
InChIInChI=1S/C12H26ClNO4/c1-15-7-8-18-10-9-17-6-5-14-4-3-12(13)11-16-2/h12,14H,3-11H2,1-2H3
InChIKeyRODXOPLUVBYXFM-UHFFFAOYSA-N
XLogP0.90
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.80
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-methoxy-N-(3-methoxypropyl)butan-1-amine
CID 106242334
3-chloro-N-(2-fluoroethyl)-4-methoxybutan-1-amine
CID 106242772
2-methoxy-N-[2-[2-[2-[2-[2-(2-methoxyethylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]ethanamine
CID 102574909
bis(1-methoxy-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethane);2-methoxy-N-(2-methoxyethyl)ethanamine
CID 87204076
N-(2-chloroethyl)-2-[2-(2-methoxyethoxy)ethoxy]ethanamine
CID 104567151
N-(3-chloro-4-methoxybutyl)-N',N'-diethylethane-1,2-diamine
CID 106242456
2-chloro-N-[2-(2-methoxyethoxy)ethyl]-4-methylpentan-1-amine
CID 107155875
3-methoxy-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]propan-1-amine
CID 104561644
2-[2-(2-methoxyethoxy)ethoxy]-N-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]ethanamine
CID 130284119
3-chloro-4-methoxy-N-(2,2,2-trifluoroethyl)butan-1-amine
CID 106242353
6-chloro-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]hexan-1-amine
CID 114008238
N-[2-(2-ethoxyethoxy)ethyl]-2-methoxyethanamine
CID 62566507

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-methoxy-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]butan-1-amine?
The IUPAC name of 3-chloro-4-methoxy-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]butan-1-amine (CID 106242330) is 3-chloro-4-methoxy-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]butan-1-amine.
What is the SMILES notation for 3-chloro-4-methoxy-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]butan-1-amine?
The canonical SMILES for 3-chloro-4-methoxy-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]butan-1-amine is COCCOCCOCCNCCC(Cl)COC.
What is the InChIKey of 3-chloro-4-methoxy-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]butan-1-amine?
The InChIKey is RODXOPLUVBYXFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26ClNO4/c1-15-7-8-18-10-9-17-6-5-14-4-3-12(13)11-16-2/h12,14H,3-11H2,1-2H3.
What are the key properties of 3-chloro-4-methoxy-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]butan-1-amine?
3-chloro-4-methoxy-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]butan-1-amine has a molecular weight of 283.80 g/mol, XLogP of 0.90, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-methoxy-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]butan-1-amine is sourced from PubChem (CID 106242330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).