2-[3-chloro-2-[(propan-2-ylamino)methyl]phenoxy]-N-(cyanomethyl)acetamide

C14H18ClN3O2 — CID 114319727

IUPAC2-[3-chloro-2-[(propan-2-ylamino)methyl]phenoxy]-N-(cyanomethyl)acetamide
SMILESCC(C)NCc1c(Cl)cccc1OCC(=O)NCC#N
InChIInChI=1S/C14H18ClN3O2/c1-10(2)18-8-11-12(15)4-3-5-13(11)20-9-14(19)17-7-6-16/h3-5,10,18H,7-9H2,1-2H3,(H,17,19)
InChIKeyRFKUWRBBBWBKKR-UHFFFAOYSA-N
MW295.77 g/mol
LogP1.86
Rot. Bonds7

About 2-[3-chloro-2-[(propan-2-ylamino)methyl]phenoxy]-N-(cyanomethyl)acetamide

2-[3-chloro-2-[(propan-2-ylamino)methyl]phenoxy]-N-(cyanomethyl)acetamide (PubChem CID 114319727) has the molecular formula C14H18ClN3O2 and a molecular weight of 295.77 g/mol. Its IUPAC name is 2-[3-chloro-2-[(propan-2-ylamino)methyl]phenoxy]-N-(cyanomethyl)acetamide.

Molecular Properties

Compound Name2-[3-chloro-2-[(propan-2-ylamino)methyl]phenoxy]-N-(cyanomethyl)acetamide
PubChem CID114319727
Molecular FormulaC14H18ClN3O2
Molecular Weight295.77 g/mol
Exact Mass295.11
IUPAC Name2-[3-chloro-2-[(propan-2-ylamino)methyl]phenoxy]-N-(cyanomethyl)acetamide
SMILESCC(C)NCc1c(Cl)cccc1OCC(=O)NCC#N
InChIInChI=1S/C14H18ClN3O2/c1-10(2)18-8-11-12(15)4-3-5-13(11)20-9-14(19)17-7-6-16/h3-5,10,18H,7-9H2,1-2H3,(H,17,19)
InChIKeyRFKUWRBBBWBKKR-UHFFFAOYSA-N
XLogP1.86
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
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': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

1-[[3-chloro-2-[(propan-2-ylamino)methyl]phenoxy]methyl]cyclohexan-1-ol
CID 114319761
2-(2-chloro-6-methoxyphenyl)-N-(cyanomethyl)acetamide
CID 86815497
2-[2-chloro-6-[(propan-2-ylamino)methyl]phenoxy]-N-(2-cyanoethyl)acetamide
CID 115954541
2-[2-(2-aminoethyl)-3-chlorophenoxy]-N-prop-2-ynylacetamide
CID 114321651
2-[2-chloro-6-[(propan-2-ylamino)methyl]phenoxy]-N-prop-2-ynylacetamide
CID 115954513
2-(2-amino-6-chlorophenoxy)-N-(cyanomethyl)acetamide
CID 107715955
2-[3-chloro-2-[(2-methylpropylamino)methyl]phenoxy]-N-prop-2-enylacetamide
CID 114319991
N-[[2-chloro-6-(ethoxymethoxy)phenyl]methyl]propan-2-amine
CID 113276725
3-[(2-chloro-6-methoxyphenyl)methylamino]butanenitrile
CID 104586922
2-[3-chloro-2-[(2-methoxyethylamino)methyl]phenoxy]-N-propylacetamide
CID 114320191
N-[[2-chloro-6-[2-(dimethylamino)ethoxy]phenyl]methyl]propan-2-amine
CID 114319605
2-[3-chloro-2-[(propan-2-ylamino)methyl]phenoxy]butanamide
CID 114319688

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-2-[(propan-2-ylamino)methyl]phenoxy]-N-(cyanomethyl)acetamide?
The IUPAC name of 2-[3-chloro-2-[(propan-2-ylamino)methyl]phenoxy]-N-(cyanomethyl)acetamide (CID 114319727) is 2-[3-chloro-2-[(propan-2-ylamino)methyl]phenoxy]-N-(cyanomethyl)acetamide.
What is the SMILES notation for 2-[3-chloro-2-[(propan-2-ylamino)methyl]phenoxy]-N-(cyanomethyl)acetamide?
The canonical SMILES for 2-[3-chloro-2-[(propan-2-ylamino)methyl]phenoxy]-N-(cyanomethyl)acetamide is CC(C)NCc1c(Cl)cccc1OCC(=O)NCC#N.
What is the InChIKey of 2-[3-chloro-2-[(propan-2-ylamino)methyl]phenoxy]-N-(cyanomethyl)acetamide?
The InChIKey is RFKUWRBBBWBKKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O2/c1-10(2)18-8-11-12(15)4-3-5-13(11)20-9-14(19)17-7-6-16/h3-5,10,18H,7-9H2,1-2H3,(H,17,19).
What are the key properties of 2-[3-chloro-2-[(propan-2-ylamino)methyl]phenoxy]-N-(cyanomethyl)acetamide?
2-[3-chloro-2-[(propan-2-ylamino)methyl]phenoxy]-N-(cyanomethyl)acetamide has a molecular weight of 295.77 g/mol, XLogP of 1.86, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-2-[(propan-2-ylamino)methyl]phenoxy]-N-(cyanomethyl)acetamide is sourced from PubChem (CID 114319727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).