1-(azocan-1-yl)-3-(2,4-dimethylphenoxy)propan-1-one

C18H27NO2 — CID 55575535

IUPAC1-(azocan-1-yl)-3-(2,4-dimethylphenoxy)propan-1-one
SMILESCc1ccc(OCCC(=O)N2CCCCCCC2)c(C)c1
InChIInChI=1S/C18H27NO2/c1-15-8-9-17(16(2)14-15)21-13-10-18(20)19-11-6-4-3-5-7-12-19/h8-9,14H,3-7,10-13H2,1-2H3
InChIKeyPFCNBPXYXNRKQD-UHFFFAOYSA-N
MW289.42 g/mol
LogP3.87
Rot. Bonds4

About 1-(azocan-1-yl)-3-(2,4-dimethylphenoxy)propan-1-one

1-(azocan-1-yl)-3-(2,4-dimethylphenoxy)propan-1-one (PubChem CID 55575535) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is 1-(azocan-1-yl)-3-(2,4-dimethylphenoxy)propan-1-one.

Molecular Properties

Compound Name1-(azocan-1-yl)-3-(2,4-dimethylphenoxy)propan-1-one
PubChem CID55575535
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC Name1-(azocan-1-yl)-3-(2,4-dimethylphenoxy)propan-1-one
SMILESCc1ccc(OCCC(=O)N2CCCCCCC2)c(C)c1
InChIInChI=1S/C18H27NO2/c1-15-8-9-17(16(2)14-15)21-13-10-18(20)19-11-6-4-3-5-7-12-19/h8-9,14H,3-7,10-13H2,1-2H3
InChIKeyPFCNBPXYXNRKQD-UHFFFAOYSA-N
XLogP3.87
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-acetyl-1,4-diazepan-1-yl)-3-(2,4-dimethylphenoxy)propan-1-one
CID 134035369
3-(2,4-dimethylphenoxy)-1-[(3S)-3-(methylamino)piperidin-1-yl]propan-1-one
CID 124575300
4-[3-(2,4-dimethylphenoxy)propanoyl]-1,4-diazepan-2-one
CID 62897014
1-[4-(1-aminoethyl)piperidin-1-yl]-3-(2,4-dimethylphenoxy)propan-1-one
CID 119519131
3-(2,4-dimethylphenoxy)-1-[4-(4-hydroxybenzoyl)piperidin-1-yl]propan-1-one
CID 78851712
3-(2,4-dimethylphenoxy)-1-[(3R)-3-(methylaminomethyl)piperidin-1-yl]propan-1-one
CID 124594599
3-(2,4-dimethylphenoxy)-1-(3-methylpiperazin-1-yl)propan-1-one
CID 119578824
4-[3-(2,4-dimethylphenoxy)propanoyl]morpholine-2-carboxylic acid
CID 119239122
N-[2-(2,4-dimethylphenoxy)ethyl]pyrrolidine-1-carboxamide
CID 112973603
1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-3-(2,4-dimethylphenoxy)propan-1-one
CID 124611665
1-[4-(3-aminopropoxy)piperidin-1-yl]-3-(2,4-dimethylphenoxy)propan-1-one
CID 119663321
1-(4-amino-3,3-dimethylpiperidin-1-yl)-3-(2,4-dimethylphenoxy)propan-1-one;hydrochloride
CID 120817690

Frequently Asked Questions

What is the IUPAC name of 1-(azocan-1-yl)-3-(2,4-dimethylphenoxy)propan-1-one?
The IUPAC name of 1-(azocan-1-yl)-3-(2,4-dimethylphenoxy)propan-1-one (CID 55575535) is 1-(azocan-1-yl)-3-(2,4-dimethylphenoxy)propan-1-one.
What is the SMILES notation for 1-(azocan-1-yl)-3-(2,4-dimethylphenoxy)propan-1-one?
The canonical SMILES for 1-(azocan-1-yl)-3-(2,4-dimethylphenoxy)propan-1-one is Cc1ccc(OCCC(=O)N2CCCCCCC2)c(C)c1.
What is the InChIKey of 1-(azocan-1-yl)-3-(2,4-dimethylphenoxy)propan-1-one?
The InChIKey is PFCNBPXYXNRKQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO2/c1-15-8-9-17(16(2)14-15)21-13-10-18(20)19-11-6-4-3-5-7-12-19/h8-9,14H,3-7,10-13H2,1-2H3.
What are the key properties of 1-(azocan-1-yl)-3-(2,4-dimethylphenoxy)propan-1-one?
1-(azocan-1-yl)-3-(2,4-dimethylphenoxy)propan-1-one has a molecular weight of 289.42 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azocan-1-yl)-3-(2,4-dimethylphenoxy)propan-1-one is sourced from PubChem (CID 55575535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).