3-chloro-N-[2-(2,3,4-trimethylphenyl)ethyl]propanamide

C14H20ClNO — CID 115162661

IUPAC3-chloro-N-[2-(2,3,4-trimethylphenyl)ethyl]propanamide
SMILESCc1ccc(CCNC(=O)CCCl)c(C)c1C
InChIInChI=1S/C14H20ClNO/c1-10-4-5-13(12(3)11(10)2)7-9-16-14(17)6-8-15/h4-5H,6-9H2,1-3H3,(H,16,17)
InChIKeyQRFDQXOOHZEDQD-UHFFFAOYSA-N
MW253.77 g/mol
LogP2.90
Rot. Bonds5

About 3-chloro-N-[2-(2,3,4-trimethylphenyl)ethyl]propanamide

3-chloro-N-[2-(2,3,4-trimethylphenyl)ethyl]propanamide (PubChem CID 115162661) has the molecular formula C14H20ClNO and a molecular weight of 253.77 g/mol. Its IUPAC name is 3-chloro-N-[2-(2,3,4-trimethylphenyl)ethyl]propanamide.

Molecular Properties

Compound Name3-chloro-N-[2-(2,3,4-trimethylphenyl)ethyl]propanamide
PubChem CID115162661
Molecular FormulaC14H20ClNO
Molecular Weight253.77 g/mol
Exact Mass253.12
IUPAC Name3-chloro-N-[2-(2,3,4-trimethylphenyl)ethyl]propanamide
SMILESCc1ccc(CCNC(=O)CCCl)c(C)c1C
InChIInChI=1S/C14H20ClNO/c1-10-4-5-13(12(3)11(10)2)7-9-16-14(17)6-8-15/h4-5H,6-9H2,1-3H3,(H,16,17)
InChIKeyQRFDQXOOHZEDQD-UHFFFAOYSA-N
XLogP2.90
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.77
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxy-N-[2-(2,3,4-trimethylphenyl)ethyl]butanamide
CID 115163128
2-(propan-2-ylamino)-N-[2-(2,3,4-trimethylphenyl)ethyl]acetamide
CID 115158323
3-chloro-N-[2-(4-methylphenyl)ethyl]propanamide
CID 82110151
2-methyl-3-oxo-3-[2-(2,3,4-trimethylphenyl)ethylamino]propanoic acid
CID 115164361
3-chloro-N-[2-[[2-(2,3-dimethylphenoxy)acetyl]amino]ethyl]propanamide
CID 108572559
3-chloro-N-[2-(2-hydroxy-4-methoxyphenyl)ethyl]propanamide
CID 82109398
3-chloro-N-[2-(5-methylfuran-2-yl)ethyl]propanamide
CID 115162657
3-chloro-N-[2-(2-methylphenyl)ethylcarbamoyl]propanamide
CID 79755444
N'-methyl-4-(2,3,4-trimethylphenyl)butanehydrazide
CID 116846569
1-[2-(2,3,4-trimethylphenyl)ethylamino]propan-2-one
CID 115235084
4-hydroxy-N-[2-(4-methoxy-2,3-dimethylphenyl)ethyl]butanamide
CID 115163104
4-[2-(2,3,4-trimethylphenyl)ethylamino]butanoic acid
CID 115218755

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-(2,3,4-trimethylphenyl)ethyl]propanamide?
The IUPAC name of 3-chloro-N-[2-(2,3,4-trimethylphenyl)ethyl]propanamide (CID 115162661) is 3-chloro-N-[2-(2,3,4-trimethylphenyl)ethyl]propanamide.
What is the SMILES notation for 3-chloro-N-[2-(2,3,4-trimethylphenyl)ethyl]propanamide?
The canonical SMILES for 3-chloro-N-[2-(2,3,4-trimethylphenyl)ethyl]propanamide is Cc1ccc(CCNC(=O)CCCl)c(C)c1C.
What is the InChIKey of 3-chloro-N-[2-(2,3,4-trimethylphenyl)ethyl]propanamide?
The InChIKey is QRFDQXOOHZEDQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO/c1-10-4-5-13(12(3)11(10)2)7-9-16-14(17)6-8-15/h4-5H,6-9H2,1-3H3,(H,16,17).
What are the key properties of 3-chloro-N-[2-(2,3,4-trimethylphenyl)ethyl]propanamide?
3-chloro-N-[2-(2,3,4-trimethylphenyl)ethyl]propanamide has a molecular weight of 253.77 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-(2,3,4-trimethylphenyl)ethyl]propanamide is sourced from PubChem (CID 115162661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).