1-[2-(2,2-dimethyl-7-pentylchromen-5-yl)oxyethyl]pyrrolidine

C22H33NO2 — CID 3045464

IUPAC1-[2-(2,2-dimethyl-7-pentylchromen-5-yl)oxyethyl]pyrrolidine
SMILESCCCCCc1cc(OCCN2CCCC2)c2c(c1)OC(C)(C)C=C2
InChIInChI=1S/C22H33NO2/c1-4-5-6-9-18-16-20(24-15-14-23-12-7-8-13-23)19-10-11-22(2,3)25-21(19)17-18/h10-11,16-17H,4-9,12-15H2,1-3H3
InChIKeySWHQWEREGJQYKL-UHFFFAOYSA-N
MW343.51 g/mol
LogP5.08
Rot. Bonds8

About 1-[2-(2,2-dimethyl-7-pentylchromen-5-yl)oxyethyl]pyrrolidine

1-[2-(2,2-dimethyl-7-pentylchromen-5-yl)oxyethyl]pyrrolidine (PubChem CID 3045464) has the molecular formula C22H33NO2 and a molecular weight of 343.51 g/mol. Its IUPAC name is 1-[2-(2,2-dimethyl-7-pentylchromen-5-yl)oxyethyl]pyrrolidine.

Molecular Properties

Compound Name1-[2-(2,2-dimethyl-7-pentylchromen-5-yl)oxyethyl]pyrrolidine
PubChem CID3045464
Molecular FormulaC22H33NO2
Molecular Weight343.51 g/mol
Exact Mass343.25
IUPAC Name1-[2-(2,2-dimethyl-7-pentylchromen-5-yl)oxyethyl]pyrrolidine
SMILESCCCCCc1cc(OCCN2CCCC2)c2c(c1)OC(C)(C)C=C2
InChIInChI=1S/C22H33NO2/c1-4-5-6-9-18-16-20(24-15-14-23-12-7-8-13-23)19-10-11-22(2,3)25-21(19)17-18/h10-11,16-17H,4-9,12-15H2,1-3H3
InChIKeySWHQWEREGJQYKL-UHFFFAOYSA-N
XLogP5.08
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.51
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Ormeloxifene
CID 35805
5-Methoxy-3-(di-n-propylamino)chroman
CID 3082597
3-(3-hydroxyphenyl)-4-methyl-2-[4-[(2S)-2-[(3R)-3-methylpyrrolidin-1-yl]propoxy]phenyl]-2H-chromen-7-ol
CID 54766482
Ushercell
CID 154413
Pyrrolidine, 1-(2-(4-(3,4-dihydro-7-methoxy-2,2-dimethyl-3-phenyl-2H-1-benzopyran-4-yl)phenoxy)ethyl)-, cis-
CID 98941
6-Methoxy-12-methyl-9-oxa-12-azatricyclo[13.4.0.03,8]nonadeca-1(19),3(8),4,6,15,17-hexaene
CID 10402378
1-[2-(5-Isopropyl-2-methylphenoxy)ethyl]pyrrolidine
CID 803034
1-[2-(3-Ethylphenoxy)ethyl]pyrrolidine
CID 803376
(R)-3-(N-isopropyl-N-n-propylamino)-5-methoxychroman
CID 10563531
5-methoxy-1''-propylspiro[3,4-dihydro-2H-chromene-3,2''-(tetrahydro-1''H-pyrrole)]
CID 10635163
1-{2-[4-(3-Methoxy-benzyl)-phenoxy]-ethyl}-pyrrolidine
CID 10638789
5-methoxy-1''-propylspiro[3,4-dihydro-2H-chromene-3,2''-(hexahydropyridine)]
CID 10707563

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,2-dimethyl-7-pentylchromen-5-yl)oxyethyl]pyrrolidine?
The IUPAC name of 1-[2-(2,2-dimethyl-7-pentylchromen-5-yl)oxyethyl]pyrrolidine (CID 3045464) is 1-[2-(2,2-dimethyl-7-pentylchromen-5-yl)oxyethyl]pyrrolidine.
What is the SMILES notation for 1-[2-(2,2-dimethyl-7-pentylchromen-5-yl)oxyethyl]pyrrolidine?
The canonical SMILES for 1-[2-(2,2-dimethyl-7-pentylchromen-5-yl)oxyethyl]pyrrolidine is CCCCCc1cc(OCCN2CCCC2)c2c(c1)OC(C)(C)C=C2.
What is the InChIKey of 1-[2-(2,2-dimethyl-7-pentylchromen-5-yl)oxyethyl]pyrrolidine?
The InChIKey is SWHQWEREGJQYKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33NO2/c1-4-5-6-9-18-16-20(24-15-14-23-12-7-8-13-23)19-10-11-22(2,3)25-21(19)17-18/h10-11,16-17H,4-9,12-15H2,1-3H3.
What are the key properties of 1-[2-(2,2-dimethyl-7-pentylchromen-5-yl)oxyethyl]pyrrolidine?
1-[2-(2,2-dimethyl-7-pentylchromen-5-yl)oxyethyl]pyrrolidine has a molecular weight of 343.51 g/mol, XLogP of 5.08, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,2-dimethyl-7-pentylchromen-5-yl)oxyethyl]pyrrolidine is sourced from PubChem (CID 3045464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).