3-chloro-N-[4-ethoxy-3-(hydroxymethyl)phenyl]propanamide

C12H16ClNO3 — CID 54880126

IUPAC3-chloro-N-[4-ethoxy-3-(hydroxymethyl)phenyl]propanamide
SMILESCCOc1ccc(NC(=O)CCCl)cc1CO
InChIInChI=1S/C12H16ClNO3/c1-2-17-11-4-3-10(7-9(11)8-15)14-12(16)5-6-13/h3-4,7,15H,2,5-6,8H2,1H3,(H,14,16)
InChIKeyJXBBTWSMJWQNIX-UHFFFAOYSA-N
MW257.72 g/mol
LogP2.14
Rot. Bonds6

About 3-chloro-N-[4-ethoxy-3-(hydroxymethyl)phenyl]propanamide

3-chloro-N-[4-ethoxy-3-(hydroxymethyl)phenyl]propanamide (PubChem CID 54880126) has the molecular formula C12H16ClNO3 and a molecular weight of 257.72 g/mol. Its IUPAC name is 3-chloro-N-[4-ethoxy-3-(hydroxymethyl)phenyl]propanamide.

Molecular Properties

Compound Name3-chloro-N-[4-ethoxy-3-(hydroxymethyl)phenyl]propanamide
PubChem CID54880126
Molecular FormulaC12H16ClNO3
Molecular Weight257.72 g/mol
Exact Mass257.08
IUPAC Name3-chloro-N-[4-ethoxy-3-(hydroxymethyl)phenyl]propanamide
SMILESCCOc1ccc(NC(=O)CCCl)cc1CO
InChIInChI=1S/C12H16ClNO3/c1-2-17-11-4-3-10(7-9(11)8-15)14-12(16)5-6-13/h3-4,7,15H,2,5-6,8H2,1H3,(H,14,16)
InChIKeyJXBBTWSMJWQNIX-UHFFFAOYSA-N
XLogP2.14
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.72
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-ethoxy-3-(hydroxymethyl)phenyl]propanamide
CID 61015482
N-[4-ethoxy-3-(hydroxymethyl)phenyl]-5-hydroxypentanamide
CID 79191202
3-[4-ethoxy-3-(hydroxymethyl)anilino]-3-oxopropanoic acid
CID 62231238
N-[4-ethoxy-3-(hydroxymethyl)phenyl]-3-methylsulfonylpropanamide
CID 61014839
N-[4-ethoxy-3-(hydroxymethyl)phenyl]-3,3-dimethylbutanamide
CID 54903166
6-amino-N-[4-ethoxy-3-(hydroxymethyl)phenyl]hexanamide
CID 60980339
N-[4-ethoxy-3-(hydroxymethyl)phenyl]-2-methylpropanamide
CID 61015215
ethyl N-[4-ethoxy-3-(hydroxymethyl)phenyl]carbamate
CID 54903026
N-[4-ethoxy-3-(hydroxymethyl)phenyl]-2-(propan-2-ylamino)acetamide
CID 54880178
2-amino-N-[2-[4-ethoxy-3-(hydroxymethyl)anilino]-2-oxoethyl]acetamide
CID 60980090
N-[4-ethoxy-3-(hydroxymethyl)phenyl]-3-imidazol-1-ylpropanamide
CID 61013976
N-[3-(chloromethyl)-4-ethoxyphenyl]-3,3-dimethylbutanamide
CID 114302982

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-ethoxy-3-(hydroxymethyl)phenyl]propanamide?
The IUPAC name of 3-chloro-N-[4-ethoxy-3-(hydroxymethyl)phenyl]propanamide (CID 54880126) is 3-chloro-N-[4-ethoxy-3-(hydroxymethyl)phenyl]propanamide.
What is the SMILES notation for 3-chloro-N-[4-ethoxy-3-(hydroxymethyl)phenyl]propanamide?
The canonical SMILES for 3-chloro-N-[4-ethoxy-3-(hydroxymethyl)phenyl]propanamide is CCOc1ccc(NC(=O)CCCl)cc1CO.
What is the InChIKey of 3-chloro-N-[4-ethoxy-3-(hydroxymethyl)phenyl]propanamide?
The InChIKey is JXBBTWSMJWQNIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO3/c1-2-17-11-4-3-10(7-9(11)8-15)14-12(16)5-6-13/h3-4,7,15H,2,5-6,8H2,1H3,(H,14,16).
What are the key properties of 3-chloro-N-[4-ethoxy-3-(hydroxymethyl)phenyl]propanamide?
3-chloro-N-[4-ethoxy-3-(hydroxymethyl)phenyl]propanamide has a molecular weight of 257.72 g/mol, XLogP of 2.14, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[4-ethoxy-3-(hydroxymethyl)phenyl]propanamide is sourced from PubChem (CID 54880126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).