2-[2-chloro-6-[(propan-2-ylamino)methyl]phenoxy]-N-prop-2-ynylacetamide

C15H19ClN2O2 — CID 115954513

IUPAC2-[2-chloro-6-[(propan-2-ylamino)methyl]phenoxy]-N-prop-2-ynylacetamide
SMILESC#CCNC(=O)COc1c(Cl)cccc1CNC(C)C
InChIInChI=1S/C15H19ClN2O2/c1-4-8-17-14(19)10-20-15-12(9-18-11(2)3)6-5-7-13(15)16/h1,5-7,11,18H,8-10H2,2-3H3,(H,17,19)
InChIKeyJOOTYWQOJGVTSV-UHFFFAOYSA-N
MW294.78 g/mol
LogP1.97
Rot. Bonds7

About 2-[2-chloro-6-[(propan-2-ylamino)methyl]phenoxy]-N-prop-2-ynylacetamide

2-[2-chloro-6-[(propan-2-ylamino)methyl]phenoxy]-N-prop-2-ynylacetamide (PubChem CID 115954513) has the molecular formula C15H19ClN2O2 and a molecular weight of 294.78 g/mol. Its IUPAC name is 2-[2-chloro-6-[(propan-2-ylamino)methyl]phenoxy]-N-prop-2-ynylacetamide.

Molecular Properties

Compound Name2-[2-chloro-6-[(propan-2-ylamino)methyl]phenoxy]-N-prop-2-ynylacetamide
PubChem CID115954513
Molecular FormulaC15H19ClN2O2
Molecular Weight294.78 g/mol
Exact Mass294.11
IUPAC Name2-[2-chloro-6-[(propan-2-ylamino)methyl]phenoxy]-N-prop-2-ynylacetamide
SMILESC#CCNC(=O)COc1c(Cl)cccc1CNC(C)C
InChIInChI=1S/C15H19ClN2O2/c1-4-8-17-14(19)10-20-15-12(9-18-11(2)3)6-5-7-13(15)16/h1,5-7,11,18H,8-10H2,2-3H3,(H,17,19)
InChIKeyJOOTYWQOJGVTSV-UHFFFAOYSA-N
XLogP1.97
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.78
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-chloro-6-[(propan-2-ylamino)methyl]phenoxy]-N-(2-cyanoethyl)acetamide
CID 115954541
2-[2-chloro-6-[(cyclopropylamino)methyl]phenoxy]-N-prop-2-ynylacetamide
CID 115953715
2-[2-chloro-6-(methylaminomethyl)phenoxy]-N-propan-2-ylacetamide
CID 112608605
2-[2-methyl-6-(methylaminomethyl)phenoxy]-N-prop-2-ynylacetamide
CID 112608234
N-ethyl-2-[2-methyl-6-[(propan-2-ylamino)methyl]phenoxy]acetamide
CID 112610064
2-[2-fluoro-6-[(2-methylpropylamino)methyl]phenoxy]-N-prop-2-ynylacetamide
CID 115955257
2-[2-chloro-6-(methylaminomethyl)phenoxy]-N-prop-2-ynylpropanamide
CID 112608703
2-[2-fluoro-6-[(propan-2-ylamino)methyl]phenoxy]-N-(2-methylpropyl)acetamide
CID 115955069
6-[2-chloro-6-[(propan-2-ylamino)methyl]phenoxy]hexan-1-ol
CID 107702816
N-prop-2-ynyl-2-(2,4,6-trichlorophenoxy)acetamide
CID 79502063
2-[2-chloro-6-[(2-methylpropylamino)methyl]phenoxy]-N-methylacetamide
CID 112610545
2-[3-chloro-2-[(propan-2-ylamino)methyl]phenoxy]-N-(cyanomethyl)acetamide
CID 114319727

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-6-[(propan-2-ylamino)methyl]phenoxy]-N-prop-2-ynylacetamide?
The IUPAC name of 2-[2-chloro-6-[(propan-2-ylamino)methyl]phenoxy]-N-prop-2-ynylacetamide (CID 115954513) is 2-[2-chloro-6-[(propan-2-ylamino)methyl]phenoxy]-N-prop-2-ynylacetamide.
What is the SMILES notation for 2-[2-chloro-6-[(propan-2-ylamino)methyl]phenoxy]-N-prop-2-ynylacetamide?
The canonical SMILES for 2-[2-chloro-6-[(propan-2-ylamino)methyl]phenoxy]-N-prop-2-ynylacetamide is C#CCNC(=O)COc1c(Cl)cccc1CNC(C)C.
What is the InChIKey of 2-[2-chloro-6-[(propan-2-ylamino)methyl]phenoxy]-N-prop-2-ynylacetamide?
The InChIKey is JOOTYWQOJGVTSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O2/c1-4-8-17-14(19)10-20-15-12(9-18-11(2)3)6-5-7-13(15)16/h1,5-7,11,18H,8-10H2,2-3H3,(H,17,19).
What are the key properties of 2-[2-chloro-6-[(propan-2-ylamino)methyl]phenoxy]-N-prop-2-ynylacetamide?
2-[2-chloro-6-[(propan-2-ylamino)methyl]phenoxy]-N-prop-2-ynylacetamide has a molecular weight of 294.78 g/mol, XLogP of 1.97, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-6-[(propan-2-ylamino)methyl]phenoxy]-N-prop-2-ynylacetamide is sourced from PubChem (CID 115954513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).