3-chloro-N-[(3-ethoxyphenyl)methyl]-2,2-dimethylpropanamide

C14H20ClNO2 — CID 55245625

IUPAC3-chloro-N-[(3-ethoxyphenyl)methyl]-2,2-dimethylpropanamide
SMILESCCOc1cccc(CNC(=O)C(C)(C)CCl)c1
InChIInChI=1S/C14H20ClNO2/c1-4-18-12-7-5-6-11(8-12)9-16-13(17)14(2,3)10-15/h5-8H,4,9-10H2,1-3H3,(H,16,17)
InChIKeyWPLYLQCYCMPGTN-UHFFFAOYSA-N
MW269.77 g/mol
LogP2.97
Rot. Bonds6

About 3-chloro-N-[(3-ethoxyphenyl)methyl]-2,2-dimethylpropanamide

3-chloro-N-[(3-ethoxyphenyl)methyl]-2,2-dimethylpropanamide (PubChem CID 55245625) has the molecular formula C14H20ClNO2 and a molecular weight of 269.77 g/mol. Its IUPAC name is 3-chloro-N-[(3-ethoxyphenyl)methyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound Name3-chloro-N-[(3-ethoxyphenyl)methyl]-2,2-dimethylpropanamide
PubChem CID55245625
Molecular FormulaC14H20ClNO2
Molecular Weight269.77 g/mol
Exact Mass269.12
IUPAC Name3-chloro-N-[(3-ethoxyphenyl)methyl]-2,2-dimethylpropanamide
SMILESCCOc1cccc(CNC(=O)C(C)(C)CCl)c1
InChIInChI=1S/C14H20ClNO2/c1-4-18-12-7-5-6-11(8-12)9-16-13(17)14(2,3)10-15/h5-8H,4,9-10H2,1-3H3,(H,16,17)
InChIKeyWPLYLQCYCMPGTN-UHFFFAOYSA-N
XLogP2.97
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.77
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-[(3-ethoxyphenyl)methyl]-2,2-dimethylpropanamide
CID 81489935
4-[(3-ethoxyphenyl)methylamino]benzoic acid
CID 39369985
5-chloro-N-[(3-ethoxyphenyl)methyl]pentanamide
CID 60872587
2-(tert-butylamino)-N-[(3-ethoxyphenyl)methyl]acetamide
CID 112730361
N-[(3-ethoxyphenyl)methyl]-4-hydroxybutanamide
CID 79191557
3-(tert-butylamino)-N-[(3-ethoxyphenyl)methyl]propanamide
CID 60872199
3-hydroxy-N-[(3-methoxyphenyl)methyl]-2,2-dimethylpropanamide
CID 66746123
3-chloro-2,2-dimethyl-N-[(3-sulfamoylphenyl)methyl]propanamide
CID 63680751
1-[(3-ethoxyphenyl)methyl]-3-(2-hydroxyethyl)urea
CID 110894196
N-[(3-ethoxyphenyl)methyl]but-2-enamide
CID 112728923
6-amino-N-[(3-ethoxyphenyl)methyl]-4,4-dimethylhexanamide
CID 65290667
3-[(3-ethoxyphenyl)methylamino]benzamide
CID 60874641

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(3-ethoxyphenyl)methyl]-2,2-dimethylpropanamide?
The IUPAC name of 3-chloro-N-[(3-ethoxyphenyl)methyl]-2,2-dimethylpropanamide (CID 55245625) is 3-chloro-N-[(3-ethoxyphenyl)methyl]-2,2-dimethylpropanamide.
What is the SMILES notation for 3-chloro-N-[(3-ethoxyphenyl)methyl]-2,2-dimethylpropanamide?
The canonical SMILES for 3-chloro-N-[(3-ethoxyphenyl)methyl]-2,2-dimethylpropanamide is CCOc1cccc(CNC(=O)C(C)(C)CCl)c1.
What is the InChIKey of 3-chloro-N-[(3-ethoxyphenyl)methyl]-2,2-dimethylpropanamide?
The InChIKey is WPLYLQCYCMPGTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO2/c1-4-18-12-7-5-6-11(8-12)9-16-13(17)14(2,3)10-15/h5-8H,4,9-10H2,1-3H3,(H,16,17).
What are the key properties of 3-chloro-N-[(3-ethoxyphenyl)methyl]-2,2-dimethylpropanamide?
3-chloro-N-[(3-ethoxyphenyl)methyl]-2,2-dimethylpropanamide has a molecular weight of 269.77 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(3-ethoxyphenyl)methyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 55245625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).