5-chloro-2-ethoxy-N-[(3-methyloxetan-3-yl)methyl]aniline

C13H18ClNO2 — CID 107235373

IUPAC5-chloro-2-ethoxy-N-[(3-methyloxetan-3-yl)methyl]aniline
SMILESCCOc1ccc(Cl)cc1NCC1(C)COC1
InChIInChI=1S/C13H18ClNO2/c1-3-17-12-5-4-10(14)6-11(12)15-7-13(2)8-16-9-13/h4-6,15H,3,7-9H2,1-2H3
InChIKeyMPGGWFREBPAXFS-UHFFFAOYSA-N
MW255.74 g/mol
LogP3.19
Rot. Bonds5

About 5-chloro-2-ethoxy-N-[(3-methyloxetan-3-yl)methyl]aniline

5-chloro-2-ethoxy-N-[(3-methyloxetan-3-yl)methyl]aniline (PubChem CID 107235373) has the molecular formula C13H18ClNO2 and a molecular weight of 255.74 g/mol. Its IUPAC name is 5-chloro-2-ethoxy-N-[(3-methyloxetan-3-yl)methyl]aniline.

Molecular Properties

Compound Name5-chloro-2-ethoxy-N-[(3-methyloxetan-3-yl)methyl]aniline
PubChem CID107235373
Molecular FormulaC13H18ClNO2
Molecular Weight255.74 g/mol
Exact Mass255.10
IUPAC Name5-chloro-2-ethoxy-N-[(3-methyloxetan-3-yl)methyl]aniline
SMILESCCOc1ccc(Cl)cc1NCC1(C)COC1
InChIInChI=1S/C13H18ClNO2/c1-3-17-12-5-4-10(14)6-11(12)15-7-13(2)8-16-9-13/h4-6,15H,3,7-9H2,1-2H3
InChIKeyMPGGWFREBPAXFS-UHFFFAOYSA-N
XLogP3.19
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.74
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 81419012
1-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[(3-methyloxetan-3-yl)methyl]methanamine
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5-chloro-2-ethoxy-N-(3-methylpentan-2-yl)aniline
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5-chloro-2-methoxy-N-[(3-methyloxetan-3-yl)methyl]benzamide
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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-ethoxy-N-[(3-methyloxetan-3-yl)methyl]aniline?
The IUPAC name of 5-chloro-2-ethoxy-N-[(3-methyloxetan-3-yl)methyl]aniline (CID 107235373) is 5-chloro-2-ethoxy-N-[(3-methyloxetan-3-yl)methyl]aniline.
What is the SMILES notation for 5-chloro-2-ethoxy-N-[(3-methyloxetan-3-yl)methyl]aniline?
The canonical SMILES for 5-chloro-2-ethoxy-N-[(3-methyloxetan-3-yl)methyl]aniline is CCOc1ccc(Cl)cc1NCC1(C)COC1.
What is the InChIKey of 5-chloro-2-ethoxy-N-[(3-methyloxetan-3-yl)methyl]aniline?
The InChIKey is MPGGWFREBPAXFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO2/c1-3-17-12-5-4-10(14)6-11(12)15-7-13(2)8-16-9-13/h4-6,15H,3,7-9H2,1-2H3.
What are the key properties of 5-chloro-2-ethoxy-N-[(3-methyloxetan-3-yl)methyl]aniline?
5-chloro-2-ethoxy-N-[(3-methyloxetan-3-yl)methyl]aniline has a molecular weight of 255.74 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-ethoxy-N-[(3-methyloxetan-3-yl)methyl]aniline is sourced from PubChem (CID 107235373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).