2-[4-chloro-2-(hydroxymethyl)-6-methoxyphenoxy]-N-(3-methylbutyl)acetamide

C15H22ClNO4 — CID 104666002

IUPAC2-[4-chloro-2-(hydroxymethyl)-6-methoxyphenoxy]-N-(3-methylbutyl)acetamide
SMILESCOc1cc(Cl)cc(CO)c1OCC(=O)NCCC(C)C
InChIInChI=1S/C15H22ClNO4/c1-10(2)4-5-17-14(19)9-21-15-11(8-18)6-12(16)7-13(15)20-3/h6-7,10,18H,4-5,8-9H2,1-3H3,(H,17,19)
InChIKeyBNQINOFCLFVKMR-UHFFFAOYSA-N
MW315.80 g/mol
LogP2.38
Rot. Bonds8

About 2-[4-chloro-2-(hydroxymethyl)-6-methoxyphenoxy]-N-(3-methylbutyl)acetamide

2-[4-chloro-2-(hydroxymethyl)-6-methoxyphenoxy]-N-(3-methylbutyl)acetamide (PubChem CID 104666002) has the molecular formula C15H22ClNO4 and a molecular weight of 315.80 g/mol. Its IUPAC name is 2-[4-chloro-2-(hydroxymethyl)-6-methoxyphenoxy]-N-(3-methylbutyl)acetamide.

Molecular Properties

Compound Name2-[4-chloro-2-(hydroxymethyl)-6-methoxyphenoxy]-N-(3-methylbutyl)acetamide
PubChem CID104666002
Molecular FormulaC15H22ClNO4
Molecular Weight315.80 g/mol
Exact Mass315.12
IUPAC Name2-[4-chloro-2-(hydroxymethyl)-6-methoxyphenoxy]-N-(3-methylbutyl)acetamide
SMILESCOc1cc(Cl)cc(CO)c1OCC(=O)NCCC(C)C
InChIInChI=1S/C15H22ClNO4/c1-10(2)4-5-17-14(19)9-21-15-11(8-18)6-12(16)7-13(15)20-3/h6-7,10,18H,4-5,8-9H2,1-3H3,(H,17,19)
InChIKeyBNQINOFCLFVKMR-UHFFFAOYSA-N
XLogP2.38
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.80
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-chloro-2-(hydroxymethyl)-6-methoxyphenoxy]-N-propan-2-ylacetamide
CID 104666110
2-(4-chloro-2-formyl-6-methoxyphenoxy)-N-(3-methylbutyl)acetamide
CID 104665319
2-[4-chloro-2-(hydroxymethyl)-6-methoxyphenoxy]-N-(cyanomethyl)acetamide
CID 104666010
2-[2,4-dichloro-6-(methylaminomethyl)phenoxy]-N-(3-methylbutyl)acetamide
CID 61486646
2-[4-chloro-2-methoxy-6-[(propan-2-ylamino)methyl]phenoxy]-N-ethylacetamide
CID 104664912
2-[2-(aminomethyl)-4-chloro-6-methoxyphenoxy]-N-methylacetamide
CID 104664187
2-(5-chloro-2-methoxyphenyl)-N-(3-methylbutyl)acetamide
CID 110767257
2-[4-fluoro-2-(hydroxymethyl)phenoxy]-N-(3-methylbutyl)acetamide
CID 107698300
2-[4-chloro-2-methoxy-6-(propylaminomethyl)phenoxy]-N-ethylacetamide
CID 104664816
2-[2-(2-aminoethyl)-4-chloro-6-methoxyphenoxy]-N-(2-cyanoethyl)acetamide
CID 104666875
4-[4-chloro-2-(hydroxymethyl)-6-methoxyphenoxy]-N-methylbutanamide
CID 104666048
2-[2-(2-aminoethyl)-4-chloro-6-methoxyphenoxy]-N-(cyanomethyl)acetamide
CID 104666924

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-(hydroxymethyl)-6-methoxyphenoxy]-N-(3-methylbutyl)acetamide?
The IUPAC name of 2-[4-chloro-2-(hydroxymethyl)-6-methoxyphenoxy]-N-(3-methylbutyl)acetamide (CID 104666002) is 2-[4-chloro-2-(hydroxymethyl)-6-methoxyphenoxy]-N-(3-methylbutyl)acetamide.
What is the SMILES notation for 2-[4-chloro-2-(hydroxymethyl)-6-methoxyphenoxy]-N-(3-methylbutyl)acetamide?
The canonical SMILES for 2-[4-chloro-2-(hydroxymethyl)-6-methoxyphenoxy]-N-(3-methylbutyl)acetamide is COc1cc(Cl)cc(CO)c1OCC(=O)NCCC(C)C.
What is the InChIKey of 2-[4-chloro-2-(hydroxymethyl)-6-methoxyphenoxy]-N-(3-methylbutyl)acetamide?
The InChIKey is BNQINOFCLFVKMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClNO4/c1-10(2)4-5-17-14(19)9-21-15-11(8-18)6-12(16)7-13(15)20-3/h6-7,10,18H,4-5,8-9H2,1-3H3,(H,17,19).
What are the key properties of 2-[4-chloro-2-(hydroxymethyl)-6-methoxyphenoxy]-N-(3-methylbutyl)acetamide?
2-[4-chloro-2-(hydroxymethyl)-6-methoxyphenoxy]-N-(3-methylbutyl)acetamide has a molecular weight of 315.80 g/mol, XLogP of 2.38, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-(hydroxymethyl)-6-methoxyphenoxy]-N-(3-methylbutyl)acetamide is sourced from PubChem (CID 104666002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).