2-[4-chloro-2-(ethylaminomethyl)phenoxy]-N-(2-cyanoethyl)acetamide

C14H18ClN3O2 — CID 60882577

IUPAC2-[4-chloro-2-(ethylaminomethyl)phenoxy]-N-(2-cyanoethyl)acetamide
SMILESCCNCc1cc(Cl)ccc1OCC(=O)NCCC#N
InChIInChI=1S/C14H18ClN3O2/c1-2-17-9-11-8-12(15)4-5-13(11)20-10-14(19)18-7-3-6-16/h4-5,8,17H,2-3,7,9-10H2,1H3,(H,18,19)
InChIKeyUAFXIOLGTGMQSQ-UHFFFAOYSA-N
MW295.77 g/mol
LogP1.86
Rot. Bonds8

About 2-[4-chloro-2-(ethylaminomethyl)phenoxy]-N-(2-cyanoethyl)acetamide

2-[4-chloro-2-(ethylaminomethyl)phenoxy]-N-(2-cyanoethyl)acetamide (PubChem CID 60882577) has the molecular formula C14H18ClN3O2 and a molecular weight of 295.77 g/mol. Its IUPAC name is 2-[4-chloro-2-(ethylaminomethyl)phenoxy]-N-(2-cyanoethyl)acetamide.

Molecular Properties

Compound Name2-[4-chloro-2-(ethylaminomethyl)phenoxy]-N-(2-cyanoethyl)acetamide
PubChem CID60882577
Molecular FormulaC14H18ClN3O2
Molecular Weight295.77 g/mol
Exact Mass295.11
IUPAC Name2-[4-chloro-2-(ethylaminomethyl)phenoxy]-N-(2-cyanoethyl)acetamide
SMILESCCNCc1cc(Cl)ccc1OCC(=O)NCCC#N
InChIInChI=1S/C14H18ClN3O2/c1-2-17-9-11-8-12(15)4-5-13(11)20-10-14(19)18-7-3-6-16/h4-5,8,17H,2-3,7,9-10H2,1H3,(H,18,19)
InChIKeyUAFXIOLGTGMQSQ-UHFFFAOYSA-N
XLogP1.86
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.77
LogP ≤ 51.86
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

N-(2-cyanoethyl)-2-[2-(ethylaminomethyl)phenoxy]acetamide
CID 60881968
2-(4-chloro-2-formylphenoxy)-N-(2-cyanoethyl)acetamide
CID 39050836
N-butan-2-yl-2-[4-chloro-2-(ethylaminomethyl)phenoxy]acetamide
CID 43277958
2-[2-[(tert-butylamino)methyl]-4-chlorophenoxy]-N-ethylacetamide
CID 63058398
N-(2-cyanoethyl)-2-[4-methyl-2-[(propan-2-ylamino)methyl]phenoxy]acetamide
CID 63326617
2-(2-chloro-4-formylphenoxy)-N-(2-cyanoethyl)acetamide
CID 47408447
2-(4-chloro-2-methylphenoxy)-N-[2-(ethylamino)ethyl]acetamide;hydrochloride
CID 119504547
N-(2-cyanoethyl)-2-(2-fluoro-5-methylphenoxy)acetamide
CID 64854138
2-[2-(aminomethyl)-4-chlorophenoxy]-N-butylacetamide
CID 54956381
N-[[5-chloro-2-(3-ethoxypropoxy)phenyl]methyl]ethanamine
CID 65175905
2-[2-(ethylaminomethyl)-4-nitrophenoxy]-N-propylacetamide
CID 43472704
2-[2-(2-aminoethyl)-4-chloro-6-methoxyphenoxy]-N-(2-cyanoethyl)acetamide
CID 104666875

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-(ethylaminomethyl)phenoxy]-N-(2-cyanoethyl)acetamide?
The IUPAC name of 2-[4-chloro-2-(ethylaminomethyl)phenoxy]-N-(2-cyanoethyl)acetamide (CID 60882577) is 2-[4-chloro-2-(ethylaminomethyl)phenoxy]-N-(2-cyanoethyl)acetamide.
What is the SMILES notation for 2-[4-chloro-2-(ethylaminomethyl)phenoxy]-N-(2-cyanoethyl)acetamide?
The canonical SMILES for 2-[4-chloro-2-(ethylaminomethyl)phenoxy]-N-(2-cyanoethyl)acetamide is CCNCc1cc(Cl)ccc1OCC(=O)NCCC#N.
What is the InChIKey of 2-[4-chloro-2-(ethylaminomethyl)phenoxy]-N-(2-cyanoethyl)acetamide?
The InChIKey is UAFXIOLGTGMQSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O2/c1-2-17-9-11-8-12(15)4-5-13(11)20-10-14(19)18-7-3-6-16/h4-5,8,17H,2-3,7,9-10H2,1H3,(H,18,19).
What are the key properties of 2-[4-chloro-2-(ethylaminomethyl)phenoxy]-N-(2-cyanoethyl)acetamide?
2-[4-chloro-2-(ethylaminomethyl)phenoxy]-N-(2-cyanoethyl)acetamide has a molecular weight of 295.77 g/mol, XLogP of 1.86, 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-(ethylaminomethyl)phenoxy]-N-(2-cyanoethyl)acetamide is sourced from PubChem (CID 60882577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).