5-[[(2R,4aS)-4a-methyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl]methyl]-3H-pyrrole

C16H23N — CID 59152622

IUPAC5-[[(2R,4aS)-4a-methyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl]methyl]-3H-pyrrole
SMILESC[C@@]12CCCCC1=C[C@@H](CC1=CCC=N1)CC2
InChIInChI=1S/C16H23N/c1-16-8-3-2-5-14(16)11-13(7-9-16)12-15-6-4-10-17-15/h6,10-11,13H,2-5,7-9,12H2,1H3/t13-,16-/m0/s1
InChIKeyOXKNFGPYAFXYIV-BBRMVZONSA-N
MW229.37 g/mol
LogP4.65
Rot. Bonds2

About 5-[[(2R,4aS)-4a-methyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl]methyl]-3H-pyrrole

5-[[(2R,4aS)-4a-methyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl]methyl]-3H-pyrrole (PubChem CID 59152622) has the molecular formula C16H23N and a molecular weight of 229.37 g/mol. Its IUPAC name is 5-[[(2R,4aS)-4a-methyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl]methyl]-3H-pyrrole.

Molecular Properties

Compound Name5-[[(2R,4aS)-4a-methyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl]methyl]-3H-pyrrole
PubChem CID59152622
Molecular FormulaC16H23N
Molecular Weight229.37 g/mol
Exact Mass229.18
IUPAC Name5-[[(2R,4aS)-4a-methyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl]methyl]-3H-pyrrole
SMILESC[C@@]12CCCCC1=C[C@@H](CC1=CCC=N1)CC2
InChIInChI=1S/C16H23N/c1-16-8-3-2-5-14(16)11-13(7-9-16)12-15-6-4-10-17-15/h6,10-11,13H,2-5,7-9,12H2,1H3/t13-,16-/m0/s1
InChIKeyOXKNFGPYAFXYIV-BBRMVZONSA-N
XLogP4.65
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.37
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-[fluoro(spiro[5.5]undecan-3-yl)methyl]-3H-pyrrole
CID 58525405
5-spiro[5.5]undecan-3-yl-3H-pyrrole
CID 58525396
5-[(4-methylcyclohex-2-en-1-yl)methyl]-3H-pyrrole
CID 59152617
5-[(3,5,5-trimethylcyclohex-2-en-1-yl)methyl]-3H-pyrrole
CID 59152619
5-[(4a-methyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl)methyl]-3H-pyrrole
CID 59152627
5-[(3-methylcyclohex-2-en-1-yl)methyl]-3H-pyrrole
CID 59152633
5-[(3-ethylcyclohex-2-en-1-yl)methyl]-3H-pyrrole
CID 68011916
1,4,5,7,8,8-Hexamethyl-4,5,5a,9-tetrahydro-2-benzazepine
CID 91033383
3-(2,2-dimethylpropyl)-5,6,7,8,9,10,11,11a-octahydro-4aH-cyclonona[c]pyridine
CID 134232127
5-tert-butyl-3a,4,7,7a-tetrahydro-3H-indole
CID 139554935
5-[2-(5-cyclohexylpentyl)cyclopropyl]-3H-pyrrole;ethane
CID 141854703
ethane;methane;3-methyl-5-[(1S)-2-methyl-2-prop-1-en-2-ylcyclopropyl]-3H-pyrrole;propan-2-ylcyclohexane
CID 141854724

Frequently Asked Questions

What is the IUPAC name of 5-[[(2R,4aS)-4a-methyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl]methyl]-3H-pyrrole?
The IUPAC name of 5-[[(2R,4aS)-4a-methyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl]methyl]-3H-pyrrole (CID 59152622) is 5-[[(2R,4aS)-4a-methyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl]methyl]-3H-pyrrole.
What is the SMILES notation for 5-[[(2R,4aS)-4a-methyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl]methyl]-3H-pyrrole?
The canonical SMILES for 5-[[(2R,4aS)-4a-methyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl]methyl]-3H-pyrrole is C[C@@]12CCCCC1=C[C@@H](CC1=CCC=N1)CC2.
What is the InChIKey of 5-[[(2R,4aS)-4a-methyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl]methyl]-3H-pyrrole?
The InChIKey is OXKNFGPYAFXYIV-BBRMVZONSA-N. The full InChI is InChI=1S/C16H23N/c1-16-8-3-2-5-14(16)11-13(7-9-16)12-15-6-4-10-17-15/h6,10-11,13H,2-5,7-9,12H2,1H3/t13-,16-/m0/s1.
What are the key properties of 5-[[(2R,4aS)-4a-methyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl]methyl]-3H-pyrrole?
5-[[(2R,4aS)-4a-methyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl]methyl]-3H-pyrrole has a molecular weight of 229.37 g/mol, XLogP of 4.65, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2R,4aS)-4a-methyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl]methyl]-3H-pyrrole is sourced from PubChem (CID 59152622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).