3-chloro-N-methyl-N-[2-(3-methylphenoxy)ethyl]propanamide

C13H18ClNO2 — CID 54875471

IUPAC3-chloro-N-methyl-N-[2-(3-methylphenoxy)ethyl]propanamide
SMILESCc1cccc(OCCN(C)C(=O)CCCl)c1
InChIInChI=1S/C13H18ClNO2/c1-11-4-3-5-12(10-11)17-9-8-15(2)13(16)6-7-14/h3-5,10H,6-9H2,1-2H3
InChIKeyCKSASYIQDPDELV-UHFFFAOYSA-N
MW255.75 g/mol
LogP2.46
Rot. Bonds6

About 3-chloro-N-methyl-N-[2-(3-methylphenoxy)ethyl]propanamide

3-chloro-N-methyl-N-[2-(3-methylphenoxy)ethyl]propanamide (PubChem CID 54875471) has the molecular formula C13H18ClNO2 and a molecular weight of 255.75 g/mol. Its IUPAC name is 3-chloro-N-methyl-N-[2-(3-methylphenoxy)ethyl]propanamide.

Molecular Properties

Compound Name3-chloro-N-methyl-N-[2-(3-methylphenoxy)ethyl]propanamide
PubChem CID54875471
Molecular FormulaC13H18ClNO2
Molecular Weight255.75 g/mol
Exact Mass255.10
IUPAC Name3-chloro-N-methyl-N-[2-(3-methylphenoxy)ethyl]propanamide
SMILESCc1cccc(OCCN(C)C(=O)CCCl)c1
InChIInChI=1S/C13H18ClNO2/c1-11-4-3-5-12(10-11)17-9-8-15(2)13(16)6-7-14/h3-5,10H,6-9H2,1-2H3
InChIKeyCKSASYIQDPDELV-UHFFFAOYSA-N
XLogP2.46
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.75
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-N-[2-(3-methylphenoxy)ethyl]butanamide
CID 60676013
3-amino-N-methyl-N-[2-(3-methylphenoxy)ethyl]propanamide;hydrochloride
CID 119274543
N-(2-aminoethyl)-N-methyl-3-(3-methylphenoxy)propanamide
CID 55149658
2,2-dimethyl-4-[methyl-[2-(3-methylphenoxy)ethyl]amino]-4-oxobutanoic acid
CID 65302126
5-amino-N,4-dimethyl-N-[2-(3-methylphenoxy)ethyl]pentanamide
CID 82011195
N-(3-hydroxybutyl)-N-methyl-3-(3-methylphenoxy)propanamide
CID 115691597
4-chloro-N-[2-(3-fluorophenoxy)ethyl]-N-methylbutanamide
CID 63307611
N,N-dimethyl-3-(3-methylphenoxy)propanamide
CID 60637097
N,2,2-trimethyl-N-[2-(3-methylphenoxy)ethyl]propanamide
CID 60676012
3-(4-cyanophenyl)-N-methyl-N-[2-(3-methylphenoxy)ethyl]propanamide
CID 31949840
3-chloro-N-methyl-N-(3-phenoxypropyl)propanamide
CID 54874962
2-(4-bromophenyl)-N-methyl-N-[2-(3-methylphenoxy)ethyl]acetamide
CID 55431376

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-methyl-N-[2-(3-methylphenoxy)ethyl]propanamide?
The IUPAC name of 3-chloro-N-methyl-N-[2-(3-methylphenoxy)ethyl]propanamide (CID 54875471) is 3-chloro-N-methyl-N-[2-(3-methylphenoxy)ethyl]propanamide.
What is the SMILES notation for 3-chloro-N-methyl-N-[2-(3-methylphenoxy)ethyl]propanamide?
The canonical SMILES for 3-chloro-N-methyl-N-[2-(3-methylphenoxy)ethyl]propanamide is Cc1cccc(OCCN(C)C(=O)CCCl)c1.
What is the InChIKey of 3-chloro-N-methyl-N-[2-(3-methylphenoxy)ethyl]propanamide?
The InChIKey is CKSASYIQDPDELV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO2/c1-11-4-3-5-12(10-11)17-9-8-15(2)13(16)6-7-14/h3-5,10H,6-9H2,1-2H3.
What are the key properties of 3-chloro-N-methyl-N-[2-(3-methylphenoxy)ethyl]propanamide?
3-chloro-N-methyl-N-[2-(3-methylphenoxy)ethyl]propanamide has a molecular weight of 255.75 g/mol, XLogP of 2.46, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-methyl-N-[2-(3-methylphenoxy)ethyl]propanamide is sourced from PubChem (CID 54875471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).