2-[3-chloro-2-(hydroxymethyl)phenoxy]-N-propylacetamide

C12H16ClNO3 — CID 114320622

IUPAC2-[3-chloro-2-(hydroxymethyl)phenoxy]-N-propylacetamide
SMILESCCCNC(=O)COc1cccc(Cl)c1CO
InChIInChI=1S/C12H16ClNO3/c1-2-6-14-12(16)8-17-11-5-3-4-10(13)9(11)7-15/h3-5,15H,2,6-8H2,1H3,(H,14,16)
InChIKeyKBANYOQCMIFTRD-UHFFFAOYSA-N
MW257.72 g/mol
LogP1.74
Rot. Bonds6

About 2-[3-chloro-2-(hydroxymethyl)phenoxy]-N-propylacetamide

2-[3-chloro-2-(hydroxymethyl)phenoxy]-N-propylacetamide (PubChem CID 114320622) has the molecular formula C12H16ClNO3 and a molecular weight of 257.72 g/mol. Its IUPAC name is 2-[3-chloro-2-(hydroxymethyl)phenoxy]-N-propylacetamide.

Molecular Properties

Compound Name2-[3-chloro-2-(hydroxymethyl)phenoxy]-N-propylacetamide
PubChem CID114320622
Molecular FormulaC12H16ClNO3
Molecular Weight257.72 g/mol
Exact Mass257.08
IUPAC Name2-[3-chloro-2-(hydroxymethyl)phenoxy]-N-propylacetamide
SMILESCCCNC(=O)COc1cccc(Cl)c1CO
InChIInChI=1S/C12H16ClNO3/c1-2-6-14-12(16)8-17-11-5-3-4-10(13)9(11)7-15/h3-5,15H,2,6-8H2,1H3,(H,14,16)
InChIKeyKBANYOQCMIFTRD-UHFFFAOYSA-N
XLogP1.74
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.72
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(2-aminopropyl)-3-chlorophenoxy]-N-propylacetamide
CID 114321885
2-[3-chloro-2-[(2-methoxyethylamino)methyl]phenoxy]-N-propylacetamide
CID 114320191
2-[[2-(2,3-dichlorophenoxy)acetyl]amino]-N-propylacetamide
CID 9286556
2-[[2-(2-chlorophenoxy)acetyl]amino]-N-propylacetamide
CID 9011744
2-[2-(2-aminobutyl)-3-chlorophenoxy]-N-butylacetamide
CID 114322009
2-(2-chloro-4-fluorophenoxy)-N-propylacetamide
CID 60624592
2-[3-chloro-2-(hydroxymethyl)phenoxy]-N-(3-chlorophenyl)acetamide
CID 114320702
2-(2-phenylphenoxy)-N-propylacetamide
CID 112788813
2-[2-(2-aminoethyl)-3-chlorophenoxy]-N-prop-2-ynylacetamide
CID 114321651
2-(3-chlorophenoxy)-N-propylacetamide
CID 47001598
N-propyl-2-[2-[1-(propylamino)ethyl]phenoxy]acetamide
CID 43279683
(2R)-2-[(2,6-dichlorophenyl)methyl-(2-naphthalen-1-yloxyacetyl)amino]-N-propylbutanamide
CID 100602033

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-2-(hydroxymethyl)phenoxy]-N-propylacetamide?
The IUPAC name of 2-[3-chloro-2-(hydroxymethyl)phenoxy]-N-propylacetamide (CID 114320622) is 2-[3-chloro-2-(hydroxymethyl)phenoxy]-N-propylacetamide.
What is the SMILES notation for 2-[3-chloro-2-(hydroxymethyl)phenoxy]-N-propylacetamide?
The canonical SMILES for 2-[3-chloro-2-(hydroxymethyl)phenoxy]-N-propylacetamide is CCCNC(=O)COc1cccc(Cl)c1CO.
What is the InChIKey of 2-[3-chloro-2-(hydroxymethyl)phenoxy]-N-propylacetamide?
The InChIKey is KBANYOQCMIFTRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO3/c1-2-6-14-12(16)8-17-11-5-3-4-10(13)9(11)7-15/h3-5,15H,2,6-8H2,1H3,(H,14,16).
What are the key properties of 2-[3-chloro-2-(hydroxymethyl)phenoxy]-N-propylacetamide?
2-[3-chloro-2-(hydroxymethyl)phenoxy]-N-propylacetamide has a molecular weight of 257.72 g/mol, XLogP of 1.74, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-2-(hydroxymethyl)phenoxy]-N-propylacetamide is sourced from PubChem (CID 114320622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).