(2R)-2-[(5-ethyl-3-methylcyclohexa-1,5-dien-1-yl)oxymethyl]pyrrolidine;molecular hydrogen

C14H25NO — CID 145472969

IUPAC(2R)-2-[(5-ethyl-3-methylcyclohexa-1,5-dien-1-yl)oxymethyl]pyrrolidine;molecular hydrogen
SMILESCCC1=CC(OC[C@H]2CCCN2)=CC(C)C1.[H][H]
InChIInChI=1S/C14H23NO.H2/c1-3-12-7-11(2)8-14(9-12)16-10-13-5-4-6-15-13;/h8-9,11,13,15H,3-7,10H2,1-2H3;1H/t11?,13-;/m1./s1
InChIKeyBDZUZLRQVFZKRZ-ASSPZCQQSA-N
MW223.36 g/mol
LogP3.26
Rot. Bonds4

About (2R)-2-[(5-ethyl-3-methylcyclohexa-1,5-dien-1-yl)oxymethyl]pyrrolidine;molecular hydrogen

(2R)-2-[(5-ethyl-3-methylcyclohexa-1,5-dien-1-yl)oxymethyl]pyrrolidine;molecular hydrogen (PubChem CID 145472969) has the molecular formula C14H25NO and a molecular weight of 223.36 g/mol. Its IUPAC name is (2R)-2-[(5-ethyl-3-methylcyclohexa-1,5-dien-1-yl)oxymethyl]pyrrolidine;molecular hydrogen.

Molecular Properties

Compound Name(2R)-2-[(5-ethyl-3-methylcyclohexa-1,5-dien-1-yl)oxymethyl]pyrrolidine;molecular hydrogen
PubChem CID145472969
Molecular FormulaC14H25NO
Molecular Weight223.36 g/mol
Exact Mass223.19
IUPAC Name(2R)-2-[(5-ethyl-3-methylcyclohexa-1,5-dien-1-yl)oxymethyl]pyrrolidine;molecular hydrogen
SMILESCCC1=CC(OC[C@H]2CCCN2)=CC(C)C1.[H][H]
InChIInChI=1S/C14H23NO.H2/c1-3-12-7-11(2)8-14(9-12)16-10-13-5-4-6-15-13;/h8-9,11,13,15H,3-7,10H2,1-2H3;1H/t11?,13-;/m1./s1
InChIKeyBDZUZLRQVFZKRZ-ASSPZCQQSA-N
XLogP3.26
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.36
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[1,5-Dimethyl-2-(1,1,2,2,2-pentafluoroethyl)cyclohexa-2,4-dien-1-yl]oxymethyl]pyrrolidine
CID 142853190
2-[[(3E,5Z)-2-fluoro-4-methylhepta-1,3,5-trien-3-yl]oxymethyl]-4-(methoxymethyl)pyrrolidine
CID 153549045
2-[(2,6-Dimethylcyclohexa-2,4-dien-1-yl)oxymethyl]pyrrolidine
CID 123251310
4-propan-2-yl-5,6,7,8-tetrahydro-2H-pyrano[2,3-c]pyridine
CID 123982386
3-Methyl-2,3,4,5,6,7,9,10-octahydro-1,4-benzoxazonine
CID 139542049
2-[[(2E,4Z)-hepta-2,4-dien-3-yl]oxymethyl]pyrrolidine
CID 142125216
(6S)-4-[(Z)-prop-1-enyl]-6-[(2S)-pyrrolidin-2-yl]-3,6-dihydro-2H-pyran-5-thiol
CID 144197637
2-[3,4-Bis(ethenyl)-6,6-dimethyl-2,5-dihydropyran-2-yl]pyrrolidine;ethane
CID 145138497
2-[4,5-bis(ethenyl)-3,6-dihydro-2H-pyran-6-yl]pyrrolidine
CID 145138513
ethane;(2R)-2-[[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxymethyl]pyrrolidine
CID 145472648
2-(Cyclohexa-1,5-dien-1-yloxymethyl)-1-methylpyrrolidine;3-methylpiperidine
CID 169112914
1-[(2E,4E)-5-ethoxy-6-methylhepta-2,4-dien-3-yl]-2-oxa-5-azabicyclo[2.2.1]heptane
CID 170117047

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(5-ethyl-3-methylcyclohexa-1,5-dien-1-yl)oxymethyl]pyrrolidine;molecular hydrogen?
The IUPAC name of (2R)-2-[(5-ethyl-3-methylcyclohexa-1,5-dien-1-yl)oxymethyl]pyrrolidine;molecular hydrogen (CID 145472969) is (2R)-2-[(5-ethyl-3-methylcyclohexa-1,5-dien-1-yl)oxymethyl]pyrrolidine;molecular hydrogen.
What is the SMILES notation for (2R)-2-[(5-ethyl-3-methylcyclohexa-1,5-dien-1-yl)oxymethyl]pyrrolidine;molecular hydrogen?
The canonical SMILES for (2R)-2-[(5-ethyl-3-methylcyclohexa-1,5-dien-1-yl)oxymethyl]pyrrolidine;molecular hydrogen is CCC1=CC(OC[C@H]2CCCN2)=CC(C)C1.[H][H].
What is the InChIKey of (2R)-2-[(5-ethyl-3-methylcyclohexa-1,5-dien-1-yl)oxymethyl]pyrrolidine;molecular hydrogen?
The InChIKey is BDZUZLRQVFZKRZ-ASSPZCQQSA-N. The full InChI is InChI=1S/C14H23NO.H2/c1-3-12-7-11(2)8-14(9-12)16-10-13-5-4-6-15-13;/h8-9,11,13,15H,3-7,10H2,1-2H3;1H/t11?,13-;/m1./s1.
What are the key properties of (2R)-2-[(5-ethyl-3-methylcyclohexa-1,5-dien-1-yl)oxymethyl]pyrrolidine;molecular hydrogen?
(2R)-2-[(5-ethyl-3-methylcyclohexa-1,5-dien-1-yl)oxymethyl]pyrrolidine;molecular hydrogen has a molecular weight of 223.36 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(5-ethyl-3-methylcyclohexa-1,5-dien-1-yl)oxymethyl]pyrrolidine;molecular hydrogen is sourced from PubChem (CID 145472969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).