2-chloro-N-[[3-(1-cyanopropoxy)phenyl]methyl]acetamide

C13H15ClN2O2 — CID 146086070

IUPAC2-chloro-N-[[3-(1-cyanopropoxy)phenyl]methyl]acetamide
SMILESCCC(C#N)Oc1cccc(CNC(=O)CCl)c1
InChIInChI=1S/C13H15ClN2O2/c1-2-11(8-15)18-12-5-3-4-10(6-12)9-16-13(17)7-14/h3-6,11H,2,7,9H2,1H3,(H,16,17)
InChIKeyRNSRXDXLOZGPSY-UHFFFAOYSA-N
MW266.73 g/mol
LogP2.22
Rot. Bonds6

About 2-chloro-N-[[3-(1-cyanopropoxy)phenyl]methyl]acetamide

2-chloro-N-[[3-(1-cyanopropoxy)phenyl]methyl]acetamide (PubChem CID 146086070) has the molecular formula C13H15ClN2O2 and a molecular weight of 266.73 g/mol. Its IUPAC name is 2-chloro-N-[[3-(1-cyanopropoxy)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-chloro-N-[[3-(1-cyanopropoxy)phenyl]methyl]acetamide
PubChem CID146086070
Molecular FormulaC13H15ClN2O2
Molecular Weight266.73 g/mol
Exact Mass266.08
IUPAC Name2-chloro-N-[[3-(1-cyanopropoxy)phenyl]methyl]acetamide
SMILESCCC(C#N)Oc1cccc(CNC(=O)CCl)c1
InChIInChI=1S/C13H15ClN2O2/c1-2-11(8-15)18-12-5-3-4-10(6-12)9-16-13(17)7-14/h3-6,11H,2,7,9H2,1H3,(H,16,17)
InChIKeyRNSRXDXLOZGPSY-UHFFFAOYSA-N
XLogP2.22
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.73
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-chloro-N-[[3-(1-cyanopropoxy)phenyl]methyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-chloro-N-[(3-methoxyphenyl)methyl]acetamide
CID 4839545
2-chloro-N-[[3-(2-methylpropoxy)phenyl]methyl]acetamide
CID 166403692
2-[3-(aminomethyl)phenoxy]butanenitrile;hydrochloride
CID 54593305
2-[3-[(4-chloro-2-nitroanilino)methyl]phenoxy]butanenitrile
CID 133312482
3-[[3-(1-cyanopropoxy)phenyl]methylamino]pyrazine-2-carbonitrile
CID 133312523
2-[3-[[(6-methylpyrazin-2-yl)amino]methyl]phenoxy]butanenitrile
CID 133471180
2-cyano-N-[(3-methoxyphenyl)methyl]acetamide
CID 55134556
5-chloro-N-[(3-ethoxyphenyl)methyl]pentanamide
CID 60872587
N-[[3-(difluoromethoxy)phenyl]methyl]pentanamide
CID 49337433
2-[3-[(1,3-benzothiazol-2-ylamino)methyl]phenoxy]butanenitrile
CID 133312434
2-[3-[(4-bromo-2-nitroanilino)methyl]phenoxy]butanenitrile
CID 133312469
2-[3-[[(7-fluoroquinolin-4-yl)amino]methyl]phenoxy]butanenitrile
CID 133312428

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[3-(1-cyanopropoxy)phenyl]methyl]acetamide?
The IUPAC name of 2-chloro-N-[[3-(1-cyanopropoxy)phenyl]methyl]acetamide (CID 146086070) is 2-chloro-N-[[3-(1-cyanopropoxy)phenyl]methyl]acetamide.
What is the SMILES notation for 2-chloro-N-[[3-(1-cyanopropoxy)phenyl]methyl]acetamide?
The canonical SMILES for 2-chloro-N-[[3-(1-cyanopropoxy)phenyl]methyl]acetamide is CCC(C#N)Oc1cccc(CNC(=O)CCl)c1.
What is the InChIKey of 2-chloro-N-[[3-(1-cyanopropoxy)phenyl]methyl]acetamide?
The InChIKey is RNSRXDXLOZGPSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O2/c1-2-11(8-15)18-12-5-3-4-10(6-12)9-16-13(17)7-14/h3-6,11H,2,7,9H2,1H3,(H,16,17).
What are the key properties of 2-chloro-N-[[3-(1-cyanopropoxy)phenyl]methyl]acetamide?
2-chloro-N-[[3-(1-cyanopropoxy)phenyl]methyl]acetamide has a molecular weight of 266.73 g/mol, XLogP of 2.22, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[3-(1-cyanopropoxy)phenyl]methyl]acetamide is sourced from PubChem (CID 146086070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).