1-[6-(2,3,5-trimethylphenoxy)hexyl]pyrrolidine

C19H31NO — CID 2232723

IUPAC1-[6-(2,3,5-trimethylphenoxy)hexyl]pyrrolidine
SMILESCc1cc(C)c(C)c(OCCCCCCN2CCCC2)c1
InChIInChI=1S/C19H31NO/c1-16-14-17(2)18(3)19(15-16)21-13-9-5-4-6-10-20-11-7-8-12-20/h14-15H,4-13H2,1-3H3
InChIKeyMCAXKMWETBYFQV-UHFFFAOYSA-N
MW289.46 g/mol
LogP4.65
Rot. Bonds8

About 1-[6-(2,3,5-trimethylphenoxy)hexyl]pyrrolidine

1-[6-(2,3,5-trimethylphenoxy)hexyl]pyrrolidine (PubChem CID 2232723) has the molecular formula C19H31NO and a molecular weight of 289.46 g/mol. Its IUPAC name is 1-[6-(2,3,5-trimethylphenoxy)hexyl]pyrrolidine.

Molecular Properties

Compound Name1-[6-(2,3,5-trimethylphenoxy)hexyl]pyrrolidine
PubChem CID2232723
Molecular FormulaC19H31NO
Molecular Weight289.46 g/mol
Exact Mass289.24
IUPAC Name1-[6-(2,3,5-trimethylphenoxy)hexyl]pyrrolidine
SMILESCc1cc(C)c(C)c(OCCCCCCN2CCCC2)c1
InChIInChI=1S/C19H31NO/c1-16-14-17(2)18(3)19(15-16)21-13-9-5-4-6-10-20-11-7-8-12-20/h14-15H,4-13H2,1-3H3
InChIKeyMCAXKMWETBYFQV-UHFFFAOYSA-N
XLogP4.65
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.46
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Doxepin
CID 3158
Sinequan
CID 667477
(Z)-Doxepin
CID 667468
7-(N,N-dipropylamino)-5,6,7,8-tetrahydronaphtho(2,3-b)dihydro-2,3-furan
CID 115007
1-[2-(2-Biphenylyloxy)ethyl]pyrrolidine
CID 803546
1-[2-(2,6-Dimethylphenoxy)ethyl]pyrrolidine
CID 868345
1-[2-(3-Isopropylphenoxy)ethyl]pyrrolidine
CID 869541
Pyrrolidine, 1-[4-(1-naphthalenyloxy)butyl]-
CID 2237947
N,N-Dimethyl-2-(5-methyl-2-(1-methylethyl)phenoxy)ethanamine
CID 66676
1-[3-(2-Benzyl-phenoxy)-propyl]-pyrrolidine
CID 11335419
4-{2-Methyl-3-[(3-methylphenyl)methoxy]phenyl}piperidine
CID 25263316
2-Isopropylphenyl 4-(1-piperidinyl)butyl ether
CID 1825301

Frequently Asked Questions

What is the IUPAC name of 1-[6-(2,3,5-trimethylphenoxy)hexyl]pyrrolidine?
The IUPAC name of 1-[6-(2,3,5-trimethylphenoxy)hexyl]pyrrolidine (CID 2232723) is 1-[6-(2,3,5-trimethylphenoxy)hexyl]pyrrolidine.
What is the SMILES notation for 1-[6-(2,3,5-trimethylphenoxy)hexyl]pyrrolidine?
The canonical SMILES for 1-[6-(2,3,5-trimethylphenoxy)hexyl]pyrrolidine is Cc1cc(C)c(C)c(OCCCCCCN2CCCC2)c1.
What is the InChIKey of 1-[6-(2,3,5-trimethylphenoxy)hexyl]pyrrolidine?
The InChIKey is MCAXKMWETBYFQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31NO/c1-16-14-17(2)18(3)19(15-16)21-13-9-5-4-6-10-20-11-7-8-12-20/h14-15H,4-13H2,1-3H3.
What are the key properties of 1-[6-(2,3,5-trimethylphenoxy)hexyl]pyrrolidine?
1-[6-(2,3,5-trimethylphenoxy)hexyl]pyrrolidine has a molecular weight of 289.46 g/mol, XLogP of 4.65, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(2,3,5-trimethylphenoxy)hexyl]pyrrolidine is sourced from PubChem (CID 2232723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).