2-[2-[(1R)-1-aminoethyl]-4-chlorophenoxy]-N-(cyanomethyl)acetamide

C12H14ClN3O2 — CID 78932736

IUPAC2-[2-[(1R)-1-aminoethyl]-4-chlorophenoxy]-N-(cyanomethyl)acetamide
SMILESC[C@@H](N)c1cc(Cl)ccc1OCC(=O)NCC#N
InChIInChI=1S/C12H14ClN3O2/c1-8(15)10-6-9(13)2-3-11(10)18-7-12(17)16-5-4-14/h2-3,6,8H,5,7,15H2,1H3,(H,16,17)/t8-/m1/s1
InChIKeyGQKKPDLWOJQYNC-MRVPVSSYSA-N
MW267.72 g/mol
LogP1.38
Rot. Bonds5

About 2-[2-[(1R)-1-aminoethyl]-4-chlorophenoxy]-N-(cyanomethyl)acetamide

2-[2-[(1R)-1-aminoethyl]-4-chlorophenoxy]-N-(cyanomethyl)acetamide (PubChem CID 78932736) has the molecular formula C12H14ClN3O2 and a molecular weight of 267.72 g/mol. Its IUPAC name is 2-[2-[(1R)-1-aminoethyl]-4-chlorophenoxy]-N-(cyanomethyl)acetamide.

Molecular Properties

Compound Name2-[2-[(1R)-1-aminoethyl]-4-chlorophenoxy]-N-(cyanomethyl)acetamide
PubChem CID78932736
Molecular FormulaC12H14ClN3O2
Molecular Weight267.72 g/mol
Exact Mass267.08
IUPAC Name2-[2-[(1R)-1-aminoethyl]-4-chlorophenoxy]-N-(cyanomethyl)acetamide
SMILESC[C@@H](N)c1cc(Cl)ccc1OCC(=O)NCC#N
InChIInChI=1S/C12H14ClN3O2/c1-8(15)10-6-9(13)2-3-11(10)18-7-12(17)16-5-4-14/h2-3,6,8H,5,7,15H2,1H3,(H,16,17)/t8-/m1/s1
InChIKeyGQKKPDLWOJQYNC-MRVPVSSYSA-N
XLogP1.38
TPSA88.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.72
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(1-aminoethyl)-4-chlorophenoxy]-N-ethylacetamide
CID 55031256
2-[2-[(1R)-1-aminoethyl]-5-fluorophenoxy]-N-(cyanomethyl)acetamide
CID 78935744
2-[2-(1-aminoethyl)-4-bromophenoxy]-N-prop-2-ynylacetamide
CID 62369865
2-[2-[(1R)-1-aminoethyl]-4-chlorophenoxy]-N-methyl-N-propan-2-ylacetamide
CID 63366702
2-[4-chloro-2-[(1S)-1-hydroxyethyl]phenoxy]-N-(2-methoxyethyl)acetamide
CID 78931610
2-[2-(1-aminoethyl)-4-bromophenoxy]-N-propylacetamide
CID 62369378
2-[4-chloro-2-[1-(methylamino)ethyl]phenoxy]-N-(2-methylpropyl)acetamide
CID 62074574
1-[5-chloro-2-(2-methylidenebutoxy)phenyl]ethanamine
CID 66044710
2-[2-[(1R)-1-aminoethyl]-4-methylphenoxy]-N-(2-methoxyethyl)acetamide
CID 78936347
2-[4-chloro-2-[1-(ethylamino)ethyl]phenoxy]-N-(2-methoxyethyl)acetamide
CID 62072700
2-(4-amino-2-methoxyphenoxy)-N-(cyanomethyl)acetamide
CID 62109940
2-[3-[(1S)-1-aminoethyl]phenoxy]-N-(cyanomethyl)acetamide
CID 63367234

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1R)-1-aminoethyl]-4-chlorophenoxy]-N-(cyanomethyl)acetamide?
The IUPAC name of 2-[2-[(1R)-1-aminoethyl]-4-chlorophenoxy]-N-(cyanomethyl)acetamide (CID 78932736) is 2-[2-[(1R)-1-aminoethyl]-4-chlorophenoxy]-N-(cyanomethyl)acetamide.
What is the SMILES notation for 2-[2-[(1R)-1-aminoethyl]-4-chlorophenoxy]-N-(cyanomethyl)acetamide?
The canonical SMILES for 2-[2-[(1R)-1-aminoethyl]-4-chlorophenoxy]-N-(cyanomethyl)acetamide is C[C@@H](N)c1cc(Cl)ccc1OCC(=O)NCC#N.
What is the InChIKey of 2-[2-[(1R)-1-aminoethyl]-4-chlorophenoxy]-N-(cyanomethyl)acetamide?
The InChIKey is GQKKPDLWOJQYNC-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H14ClN3O2/c1-8(15)10-6-9(13)2-3-11(10)18-7-12(17)16-5-4-14/h2-3,6,8H,5,7,15H2,1H3,(H,16,17)/t8-/m1/s1.
What are the key properties of 2-[2-[(1R)-1-aminoethyl]-4-chlorophenoxy]-N-(cyanomethyl)acetamide?
2-[2-[(1R)-1-aminoethyl]-4-chlorophenoxy]-N-(cyanomethyl)acetamide has a molecular weight of 267.72 g/mol, XLogP of 1.38, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1R)-1-aminoethyl]-4-chlorophenoxy]-N-(cyanomethyl)acetamide is sourced from PubChem (CID 78932736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).