N-[3-(chloromethyl)-4-ethoxyphenyl]-2-methylpropanamide

C13H18ClNO2 — CID 114302916

IUPACN-[3-(chloromethyl)-4-ethoxyphenyl]-2-methylpropanamide
SMILESCCOc1ccc(NC(=O)C(C)C)cc1CCl
InChIInChI=1S/C13H18ClNO2/c1-4-17-12-6-5-11(7-10(12)8-14)15-13(16)9(2)3/h5-7,9H,4,8H2,1-3H3,(H,15,16)
InChIKeyJZDNZFCZAJJRSF-UHFFFAOYSA-N
MW255.74 g/mol
LogP3.42
Rot. Bonds5

About N-[3-(chloromethyl)-4-ethoxyphenyl]-2-methylpropanamide

N-[3-(chloromethyl)-4-ethoxyphenyl]-2-methylpropanamide (PubChem CID 114302916) has the molecular formula C13H18ClNO2 and a molecular weight of 255.74 g/mol. Its IUPAC name is N-[3-(chloromethyl)-4-ethoxyphenyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[3-(chloromethyl)-4-ethoxyphenyl]-2-methylpropanamide
PubChem CID114302916
Molecular FormulaC13H18ClNO2
Molecular Weight255.74 g/mol
Exact Mass255.10
IUPAC NameN-[3-(chloromethyl)-4-ethoxyphenyl]-2-methylpropanamide
SMILESCCOc1ccc(NC(=O)C(C)C)cc1CCl
InChIInChI=1S/C13H18ClNO2/c1-4-17-12-6-5-11(7-10(12)8-14)15-13(16)9(2)3/h5-7,9H,4,8H2,1-3H3,(H,15,16)
InChIKeyJZDNZFCZAJJRSF-UHFFFAOYSA-N
XLogP3.42
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.74
LogP ≤ 53.42
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]-2-methylpropanamide
CID 61015215
N-[3-(chloromethyl)-4-ethoxyphenyl]benzamide
CID 114302965
N-[3-(chloromethyl)-4-ethoxyphenyl]-3,3-dimethylbutanamide
CID 114302982
N-[3-(chloromethyl)-4-ethoxyphenyl]cyclopropanecarboxamide
CID 114302888
tert-butyl N-[3-(chloromethyl)-4-ethoxyphenyl]carbamate
CID 114302920
N-[3-(aminomethyl)-4-ethoxyphenyl]-2-methylbutanamide
CID 63755309
2-amino-N-[4-ethoxy-3-(hydroxymethyl)phenyl]propanamide
CID 54880153
N-[3-(chloromethyl)-4-ethoxyphenyl]-2,2-dimethylcyclopropane-1-carboxamide
CID 107003246
N-[4-ethoxy-3-(hydroxymethyl)phenyl]-2,2-difluoroacetamide
CID 103513891
N-[4-ethoxy-3-(hydroxymethyl)phenyl]-2-methyl-3-(methylamino)propanamide
CID 79201568
2-bromo-N-[4-ethoxy-3-(hydroxymethyl)phenyl]-3-methylbutanamide
CID 54880127
5-chloro-N-[3-(chloromethyl)-4-ethoxyphenyl]furan-2-carboxamide
CID 106690004

Frequently Asked Questions

What is the IUPAC name of N-[3-(chloromethyl)-4-ethoxyphenyl]-2-methylpropanamide?
The IUPAC name of N-[3-(chloromethyl)-4-ethoxyphenyl]-2-methylpropanamide (CID 114302916) is N-[3-(chloromethyl)-4-ethoxyphenyl]-2-methylpropanamide.
What is the SMILES notation for N-[3-(chloromethyl)-4-ethoxyphenyl]-2-methylpropanamide?
The canonical SMILES for N-[3-(chloromethyl)-4-ethoxyphenyl]-2-methylpropanamide is CCOc1ccc(NC(=O)C(C)C)cc1CCl.
What is the InChIKey of N-[3-(chloromethyl)-4-ethoxyphenyl]-2-methylpropanamide?
The InChIKey is JZDNZFCZAJJRSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO2/c1-4-17-12-6-5-11(7-10(12)8-14)15-13(16)9(2)3/h5-7,9H,4,8H2,1-3H3,(H,15,16).
What are the key properties of N-[3-(chloromethyl)-4-ethoxyphenyl]-2-methylpropanamide?
N-[3-(chloromethyl)-4-ethoxyphenyl]-2-methylpropanamide has a molecular weight of 255.74 g/mol, XLogP of 3.42, 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]-2-methylpropanamide is sourced from PubChem (CID 114302916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).