5-(3-chloro-4-ethoxy-N-methylanilino)pentan-2-one

C14H20ClNO2 — CID 115236354

IUPAC5-(3-chloro-4-ethoxy-N-methylanilino)pentan-2-one
SMILESCCOc1ccc(N(C)CCCC(C)=O)cc1Cl
InChIInChI=1S/C14H20ClNO2/c1-4-18-14-8-7-12(10-13(14)15)16(3)9-5-6-11(2)17/h7-8,10H,4-6,9H2,1-3H3
InChIKeyBEXCVVYMNOJBCD-UHFFFAOYSA-N
MW269.77 g/mol
LogP3.54
Rot. Bonds7

About 5-(3-chloro-4-ethoxy-N-methylanilino)pentan-2-one

5-(3-chloro-4-ethoxy-N-methylanilino)pentan-2-one (PubChem CID 115236354) has the molecular formula C14H20ClNO2 and a molecular weight of 269.77 g/mol. Its IUPAC name is 5-(3-chloro-4-ethoxy-N-methylanilino)pentan-2-one.

Molecular Properties

Compound Name5-(3-chloro-4-ethoxy-N-methylanilino)pentan-2-one
PubChem CID115236354
Molecular FormulaC14H20ClNO2
Molecular Weight269.77 g/mol
Exact Mass269.12
IUPAC Name5-(3-chloro-4-ethoxy-N-methylanilino)pentan-2-one
SMILESCCOc1ccc(N(C)CCCC(C)=O)cc1Cl
InChIInChI=1S/C14H20ClNO2/c1-4-18-14-8-7-12(10-13(14)15)16(3)9-5-6-11(2)17/h7-8,10H,4-6,9H2,1-3H3
InChIKeyBEXCVVYMNOJBCD-UHFFFAOYSA-N
XLogP3.54
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.77
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N'-(3-chloro-4-ethoxyphenyl)-N,N'-dimethylpropane-1,3-diamine
CID 115197783
4-(4-ethoxy-3-fluoro-N-methylanilino)butanoic acid
CID 115218534
(3-chloro-4-ethoxy-N-methylanilino)methanethiol
CID 115227766
5-(3-bromo-4-methoxy-N-methylanilino)pentan-2-one
CID 115236332
4-(3-ethoxy-N-methyl-4-nitroanilino)butanoic acid
CID 63671742
5-[(4-ethoxy-3-fluorophenyl)methyl-methylamino]pentan-2-one
CID 115236597
3-(3-chloro-4-ethoxyphenyl)-N,N-dimethylpropan-1-amine
CID 170866526
3-(3-chloro-4-methoxy-N-methylanilino)propane-1-thiol
CID 115224695
1-(3-chloro-4-ethoxyphenyl)propane-1,2-dione
CID 82287879
5-(3-chloro-4-ethoxyphenyl)-5-(methylamino)pentan-2-one
CID 116956177
4-(4-chloro-N-methylanilino)butanoic acid
CID 19918557
5-(2,5-dimethoxy-N-methylanilino)pentan-2-one
CID 115236316

Frequently Asked Questions

What is the IUPAC name of 5-(3-chloro-4-ethoxy-N-methylanilino)pentan-2-one?
The IUPAC name of 5-(3-chloro-4-ethoxy-N-methylanilino)pentan-2-one (CID 115236354) is 5-(3-chloro-4-ethoxy-N-methylanilino)pentan-2-one.
What is the SMILES notation for 5-(3-chloro-4-ethoxy-N-methylanilino)pentan-2-one?
The canonical SMILES for 5-(3-chloro-4-ethoxy-N-methylanilino)pentan-2-one is CCOc1ccc(N(C)CCCC(C)=O)cc1Cl.
What is the InChIKey of 5-(3-chloro-4-ethoxy-N-methylanilino)pentan-2-one?
The InChIKey is BEXCVVYMNOJBCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO2/c1-4-18-14-8-7-12(10-13(14)15)16(3)9-5-6-11(2)17/h7-8,10H,4-6,9H2,1-3H3.
What are the key properties of 5-(3-chloro-4-ethoxy-N-methylanilino)pentan-2-one?
5-(3-chloro-4-ethoxy-N-methylanilino)pentan-2-one has a molecular weight of 269.77 g/mol, XLogP of 3.54, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloro-4-ethoxy-N-methylanilino)pentan-2-one is sourced from PubChem (CID 115236354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).