1-(12-anthracen-9-yloxydodecyl)pyrrolidine

C30H41NO — CID 21280882

IUPAC1-(12-anthracen-9-yloxydodecyl)pyrrolidine
SMILESc1ccc2c(OCCCCCCCCCCCCN3CCCC3)c3ccccc3cc2c1
InChIInChI=1S/C30H41NO/c1(3-5-7-13-21-31-22-14-15-23-31)2-4-6-8-16-24-32-30-28-19-11-9-17-26(28)25-27-18-10-12-20-29(27)30/h9-12,17-20,25H,1-8,13-16,21-24H2
InChIKeyBQZXDSRWUVJSDK-UHFFFAOYSA-N
MW431.66 g/mol
LogP8.37
Rot. Bonds14

About 1-(12-anthracen-9-yloxydodecyl)pyrrolidine

1-(12-anthracen-9-yloxydodecyl)pyrrolidine (PubChem CID 21280882) has the molecular formula C30H41NO and a molecular weight of 431.66 g/mol. Its IUPAC name is 1-(12-anthracen-9-yloxydodecyl)pyrrolidine.

Molecular Properties

Compound Name1-(12-anthracen-9-yloxydodecyl)pyrrolidine
PubChem CID21280882
Molecular FormulaC30H41NO
Molecular Weight431.66 g/mol
Exact Mass431.32
IUPAC Name1-(12-anthracen-9-yloxydodecyl)pyrrolidine
SMILESc1ccc2c(OCCCCCCCCCCCCN3CCCC3)c3ccccc3cc2c1
InChIInChI=1S/C30H41NO/c1(3-5-7-13-21-31-22-14-15-23-31)2-4-6-8-16-24-32-30-28-19-11-9-17-26(28)25-27-18-10-12-20-29(27)30/h9-12,17-20,25H,1-8,13-16,21-24H2
InChIKeyBQZXDSRWUVJSDK-UHFFFAOYSA-N
XLogP8.37
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.66
LogP ≤ 58.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

methane;1-(5-naphthalen-1-yloxypentyl)pyrrolidine
CID 160697643
1-(4-naphthalen-1-yloxybutyl)azepane
CID 2195259
9-(9-chlorononoxy)anthracene
CID 21280847
1-[6-(2,6-dimethylphenoxy)hexyl]piperidine
CID 2304722
1-[5-(2-chlorophenoxy)pentyl]pyrrolidine
CID 2059007
4-anthracen-9-yloxybutan-1-amine
CID 14373236
1-[5-(4-phenylphenoxy)pentyl]pyrrolidine
CID 11857856
1-[1-(2-pyrrolidin-1-ylethoxy)naphthalen-2-yl]ethanone
CID 43474266
1-[6-(4-phenylphenoxy)hexyl]piperidine
CID 155533744
1-[6-(3-methylphenoxy)hexyl]pyrrolidine
CID 2057335
1-[4-(2,3,6-trimethylphenoxy)butyl]piperidine
CID 2262772
1-[6-(3-chlorophenoxy)hexyl]azepane
CID 127038677

Frequently Asked Questions

What is the IUPAC name of 1-(12-anthracen-9-yloxydodecyl)pyrrolidine?
The IUPAC name of 1-(12-anthracen-9-yloxydodecyl)pyrrolidine (CID 21280882) is 1-(12-anthracen-9-yloxydodecyl)pyrrolidine.
What is the SMILES notation for 1-(12-anthracen-9-yloxydodecyl)pyrrolidine?
The canonical SMILES for 1-(12-anthracen-9-yloxydodecyl)pyrrolidine is c1ccc2c(OCCCCCCCCCCCCN3CCCC3)c3ccccc3cc2c1.
What is the InChIKey of 1-(12-anthracen-9-yloxydodecyl)pyrrolidine?
The InChIKey is BQZXDSRWUVJSDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41NO/c1(3-5-7-13-21-31-22-14-15-23-31)2-4-6-8-16-24-32-30-28-19-11-9-17-26(28)25-27-18-10-12-20-29(27)30/h9-12,17-20,25H,1-8,13-16,21-24H2.
What are the key properties of 1-(12-anthracen-9-yloxydodecyl)pyrrolidine?
1-(12-anthracen-9-yloxydodecyl)pyrrolidine has a molecular weight of 431.66 g/mol, XLogP of 8.37, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(12-anthracen-9-yloxydodecyl)pyrrolidine is sourced from PubChem (CID 21280882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).