2-(3,4-dimethylcyclohexyl)-2,5-dihydro-1H-pyrrole

C12H21N — CID 130510766

IUPAC2-(3,4-dimethylcyclohexyl)-2,5-dihydro-1H-pyrrole
SMILESCC1CCC(C2C=CCN2)CC1C
InChIInChI=1S/C12H21N/c1-9-5-6-11(8-10(9)2)12-4-3-7-13-12/h3-4,9-13H,5-8H2,1-2H3
InChIKeyLFHTUIFZBSLVHT-UHFFFAOYSA-N
MW179.31 g/mol
LogP2.59
Rot. Bonds1

About 2-(3,4-dimethylcyclohexyl)-2,5-dihydro-1H-pyrrole

2-(3,4-dimethylcyclohexyl)-2,5-dihydro-1H-pyrrole (PubChem CID 130510766) has the molecular formula C12H21N and a molecular weight of 179.31 g/mol. Its IUPAC name is 2-(3,4-dimethylcyclohexyl)-2,5-dihydro-1H-pyrrole.

Molecular Properties

Compound Name2-(3,4-dimethylcyclohexyl)-2,5-dihydro-1H-pyrrole
PubChem CID130510766
Molecular FormulaC12H21N
Molecular Weight179.31 g/mol
Exact Mass179.17
IUPAC Name2-(3,4-dimethylcyclohexyl)-2,5-dihydro-1H-pyrrole
SMILESCC1CCC(C2C=CCN2)CC1C
InChIInChI=1S/C12H21N/c1-9-5-6-11(8-10(9)2)12-4-3-7-13-12/h3-4,9-13H,5-8H2,1-2H3
InChIKeyLFHTUIFZBSLVHT-UHFFFAOYSA-N
XLogP2.59
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.31
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-cyclopropyl-2,5-dihydro-1H-pyrrole
CID 175939768
4-(3,4-dimethylcyclohexyl)-2-methylpiperidine
CID 106779525
trans-(2R,4R)-1,2-dimethyl-4-(4-methylcyclohexyl)cyclohexane
CID 59970721
4-(3,4-dimethylcyclohexyl)pyrazolidine;ethene
CID 144846797
2-(3,4-dimethylcyclohexyl)-5-methylpiperidine
CID 106779509
5,6-dimethyl-3a,4,5,6,7,7a-hexahydro-1H-indene
CID 14415243
7-(3,4-dimethylcyclohexyl)-4,6-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-ol
CID 58552768
1-(3,4-dimethylcyclohexyl)-1,2,3,4-tetrahydroisoquinoline
CID 64738857
3-(3,4-dimethylcyclohexyl)cycloheptan-1-ol
CID 64739881
2-(3,4-dimethylcyclohexyl)-N-methylcycloheptan-1-amine
CID 64739277
1-[2-(3,4-dimethylcyclohexyl)cyclobutyl]-N-methylmethanamine
CID 81017273
5,6-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene
CID 14415240

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylcyclohexyl)-2,5-dihydro-1H-pyrrole?
The IUPAC name of 2-(3,4-dimethylcyclohexyl)-2,5-dihydro-1H-pyrrole (CID 130510766) is 2-(3,4-dimethylcyclohexyl)-2,5-dihydro-1H-pyrrole.
What is the SMILES notation for 2-(3,4-dimethylcyclohexyl)-2,5-dihydro-1H-pyrrole?
The canonical SMILES for 2-(3,4-dimethylcyclohexyl)-2,5-dihydro-1H-pyrrole is CC1CCC(C2C=CCN2)CC1C.
What is the InChIKey of 2-(3,4-dimethylcyclohexyl)-2,5-dihydro-1H-pyrrole?
The InChIKey is LFHTUIFZBSLVHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N/c1-9-5-6-11(8-10(9)2)12-4-3-7-13-12/h3-4,9-13H,5-8H2,1-2H3.
What are the key properties of 2-(3,4-dimethylcyclohexyl)-2,5-dihydro-1H-pyrrole?
2-(3,4-dimethylcyclohexyl)-2,5-dihydro-1H-pyrrole has a molecular weight of 179.31 g/mol, XLogP of 2.59, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylcyclohexyl)-2,5-dihydro-1H-pyrrole is sourced from PubChem (CID 130510766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).