2-[2-chloro-6-[(propan-2-ylamino)methyl]phenoxy]-N-(2-cyanoethyl)acetamide

C15H20ClN3O2 — CID 115954541

IUPAC2-[2-chloro-6-[(propan-2-ylamino)methyl]phenoxy]-N-(2-cyanoethyl)acetamide
SMILESCC(C)NCc1cccc(Cl)c1OCC(=O)NCCC#N
InChIInChI=1S/C15H20ClN3O2/c1-11(2)19-9-12-5-3-6-13(16)15(12)21-10-14(20)18-8-4-7-17/h3,5-6,11,19H,4,8-10H2,1-2H3,(H,18,20)
InChIKeyGAWDQAGZPRPXHB-UHFFFAOYSA-N
MW309.80 g/mol
LogP2.25
Rot. Bonds8

About 2-[2-chloro-6-[(propan-2-ylamino)methyl]phenoxy]-N-(2-cyanoethyl)acetamide

2-[2-chloro-6-[(propan-2-ylamino)methyl]phenoxy]-N-(2-cyanoethyl)acetamide (PubChem CID 115954541) has the molecular formula C15H20ClN3O2 and a molecular weight of 309.80 g/mol. Its IUPAC name is 2-[2-chloro-6-[(propan-2-ylamino)methyl]phenoxy]-N-(2-cyanoethyl)acetamide.

Molecular Properties

Compound Name2-[2-chloro-6-[(propan-2-ylamino)methyl]phenoxy]-N-(2-cyanoethyl)acetamide
PubChem CID115954541
Molecular FormulaC15H20ClN3O2
Molecular Weight309.80 g/mol
Exact Mass309.12
IUPAC Name2-[2-chloro-6-[(propan-2-ylamino)methyl]phenoxy]-N-(2-cyanoethyl)acetamide
SMILESCC(C)NCc1cccc(Cl)c1OCC(=O)NCCC#N
InChIInChI=1S/C15H20ClN3O2/c1-11(2)19-9-12-5-3-6-13(16)15(12)21-10-14(20)18-8-4-7-17/h3,5-6,11,19H,4,8-10H2,1-2H3,(H,18,20)
InChIKeyGAWDQAGZPRPXHB-UHFFFAOYSA-N
XLogP2.25
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.80
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-chloro-6-[(propan-2-ylamino)methyl]phenoxy]-N-prop-2-ynylacetamide
CID 115954513
N-(2-cyanoethyl)-2-(2,6-dichlorophenoxy)acetamide
CID 46568862
N-(2-cyanoethyl)-2-[2-fluoro-6-(methylaminomethyl)phenoxy]acetamide
CID 112608784
N-(2-cyanoethyl)-2-[4-methyl-2-[(propan-2-ylamino)methyl]phenoxy]acetamide
CID 63326617
2-[2-chloro-6-(methylaminomethyl)phenoxy]-N-propan-2-ylacetamide
CID 112608605
2-[3-chloro-2-[(propan-2-ylamino)methyl]phenoxy]-N-(cyanomethyl)acetamide
CID 114319727
2-[2-(2-aminopropyl)-4,6-dichlorophenoxy]-N-(2-cyanoethyl)acetamide
CID 60907526
N-ethyl-2-[2-methyl-6-[(propan-2-ylamino)methyl]phenoxy]acetamide
CID 112610064
2-(2-amino-6-chlorophenoxy)-N-(cyanomethyl)acetamide
CID 107715955
2-[2-fluoro-6-[(propan-2-ylamino)methyl]phenoxy]-N-(2-methylpropyl)acetamide
CID 115955069
2-[2-chloro-6-[(2-methoxyethylamino)methyl]phenoxy]-N-propan-2-ylacetamide
CID 115954939
2-[2-(aminomethyl)-6-ethoxyphenoxy]-N-(2-cyanoethyl)acetamide
CID 60879269

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-6-[(propan-2-ylamino)methyl]phenoxy]-N-(2-cyanoethyl)acetamide?
The IUPAC name of 2-[2-chloro-6-[(propan-2-ylamino)methyl]phenoxy]-N-(2-cyanoethyl)acetamide (CID 115954541) is 2-[2-chloro-6-[(propan-2-ylamino)methyl]phenoxy]-N-(2-cyanoethyl)acetamide.
What is the SMILES notation for 2-[2-chloro-6-[(propan-2-ylamino)methyl]phenoxy]-N-(2-cyanoethyl)acetamide?
The canonical SMILES for 2-[2-chloro-6-[(propan-2-ylamino)methyl]phenoxy]-N-(2-cyanoethyl)acetamide is CC(C)NCc1cccc(Cl)c1OCC(=O)NCCC#N.
What is the InChIKey of 2-[2-chloro-6-[(propan-2-ylamino)methyl]phenoxy]-N-(2-cyanoethyl)acetamide?
The InChIKey is GAWDQAGZPRPXHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3O2/c1-11(2)19-9-12-5-3-6-13(16)15(12)21-10-14(20)18-8-4-7-17/h3,5-6,11,19H,4,8-10H2,1-2H3,(H,18,20).
What are the key properties of 2-[2-chloro-6-[(propan-2-ylamino)methyl]phenoxy]-N-(2-cyanoethyl)acetamide?
2-[2-chloro-6-[(propan-2-ylamino)methyl]phenoxy]-N-(2-cyanoethyl)acetamide has a molecular weight of 309.80 g/mol, XLogP of 2.25, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-6-[(propan-2-ylamino)methyl]phenoxy]-N-(2-cyanoethyl)acetamide is sourced from PubChem (CID 115954541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).