N-[3-(chloromethyl)-4-ethoxyphenyl]-3,3-dimethylbutanamide

C15H22ClNO2 — CID 114302982

IUPACN-[3-(chloromethyl)-4-ethoxyphenyl]-3,3-dimethylbutanamide
SMILESCCOc1ccc(NC(=O)CC(C)(C)C)cc1CCl
InChIInChI=1S/C15H22ClNO2/c1-5-19-13-7-6-12(8-11(13)10-16)17-14(18)9-15(2,3)4/h6-8H,5,9-10H2,1-4H3,(H,17,18)
InChIKeyGPXTVPNVWORRLK-UHFFFAOYSA-N
MW283.80 g/mol
LogP4.20
Rot. Bonds5

About N-[3-(chloromethyl)-4-ethoxyphenyl]-3,3-dimethylbutanamide

N-[3-(chloromethyl)-4-ethoxyphenyl]-3,3-dimethylbutanamide (PubChem CID 114302982) has the molecular formula C15H22ClNO2 and a molecular weight of 283.80 g/mol. Its IUPAC name is N-[3-(chloromethyl)-4-ethoxyphenyl]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[3-(chloromethyl)-4-ethoxyphenyl]-3,3-dimethylbutanamide
PubChem CID114302982
Molecular FormulaC15H22ClNO2
Molecular Weight283.80 g/mol
Exact Mass283.13
IUPAC NameN-[3-(chloromethyl)-4-ethoxyphenyl]-3,3-dimethylbutanamide
SMILESCCOc1ccc(NC(=O)CC(C)(C)C)cc1CCl
InChIInChI=1S/C15H22ClNO2/c1-5-19-13-7-6-12(8-11(13)10-16)17-14(18)9-15(2,3)4/h6-8H,5,9-10H2,1-4H3,(H,17,18)
InChIKeyGPXTVPNVWORRLK-UHFFFAOYSA-N
XLogP4.20
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.80
LogP ≤ 54.20
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

N-[4-ethoxy-3-(hydroxymethyl)phenyl]-3,3-dimethylbutanamide
CID 54903166
tert-butyl N-[3-(chloromethyl)-4-ethoxyphenyl]carbamate
CID 114302920
N-(4-ethoxy-3-fluorophenyl)-3,3-dimethylbutanamide
CID 110777393
N-[3-(chloromethyl)-4-ethoxyphenyl]-2-methylpropanamide
CID 114302916
3-chloro-N-[4-ethoxy-3-(hydroxymethyl)phenyl]propanamide
CID 54880126
N-[3-(chloromethyl)-4-ethoxyphenyl]benzamide
CID 114302965
N-[3-(chloromethyl)-4-ethoxyphenyl]cyclopropanecarboxamide
CID 114302888
N-[4-ethoxy-3-(hydroxymethyl)phenyl]propanamide
CID 61015482
3-(chloromethyl)-4-ethoxy-N-(2-fluoroethyl)aniline
CID 80696118
3-[4-ethoxy-3-(hydroxymethyl)anilino]-3-oxopropanoic acid
CID 62231238
N-[3-(chloromethyl)-4-ethoxyphenyl]-2,2-dimethylcyclopropane-1-carboxamide
CID 107003246
N-[3-(chloromethyl)-4-ethoxyphenyl]-2-methylpropane-2-sulfonamide
CID 65032910

Frequently Asked Questions

What is the IUPAC name of N-[3-(chloromethyl)-4-ethoxyphenyl]-3,3-dimethylbutanamide?
The IUPAC name of N-[3-(chloromethyl)-4-ethoxyphenyl]-3,3-dimethylbutanamide (CID 114302982) is N-[3-(chloromethyl)-4-ethoxyphenyl]-3,3-dimethylbutanamide.
What is the SMILES notation for N-[3-(chloromethyl)-4-ethoxyphenyl]-3,3-dimethylbutanamide?
The canonical SMILES for N-[3-(chloromethyl)-4-ethoxyphenyl]-3,3-dimethylbutanamide is CCOc1ccc(NC(=O)CC(C)(C)C)cc1CCl.
What is the InChIKey of N-[3-(chloromethyl)-4-ethoxyphenyl]-3,3-dimethylbutanamide?
The InChIKey is GPXTVPNVWORRLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClNO2/c1-5-19-13-7-6-12(8-11(13)10-16)17-14(18)9-15(2,3)4/h6-8H,5,9-10H2,1-4H3,(H,17,18).
What are the key properties of N-[3-(chloromethyl)-4-ethoxyphenyl]-3,3-dimethylbutanamide?
N-[3-(chloromethyl)-4-ethoxyphenyl]-3,3-dimethylbutanamide has a molecular weight of 283.80 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(chloromethyl)-4-ethoxyphenyl]-3,3-dimethylbutanamide is sourced from PubChem (CID 114302982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).