1-butyl-3-tert-butyl-2,5-dihydropyrrole

C12H23N — CID 59123902

IUPAC1-butyl-3-tert-butyl-2,5-dihydropyrrole
SMILESCCCCN1CC=C(C(C)(C)C)C1
InChIInChI=1S/C12H23N/c1-5-6-8-13-9-7-11(10-13)12(2,3)4/h7H,5-6,8-10H2,1-4H3
InChIKeyUARVVAYGTJQAOD-UHFFFAOYSA-N
MW181.32 g/mol
LogP3.07
Rot. Bonds3

About 1-butyl-3-tert-butyl-2,5-dihydropyrrole

1-butyl-3-tert-butyl-2,5-dihydropyrrole (PubChem CID 59123902) has the molecular formula C12H23N and a molecular weight of 181.32 g/mol. Its IUPAC name is 1-butyl-3-tert-butyl-2,5-dihydropyrrole.

Molecular Properties

Compound Name1-butyl-3-tert-butyl-2,5-dihydropyrrole
PubChem CID59123902
Molecular FormulaC12H23N
Molecular Weight181.32 g/mol
Exact Mass181.18
IUPAC Name1-butyl-3-tert-butyl-2,5-dihydropyrrole
SMILESCCCCN1CC=C(C(C)(C)C)C1
InChIInChI=1S/C12H23N/c1-5-6-8-13-9-7-11(10-13)12(2,3)4/h7H,5-6,8-10H2,1-4H3
InChIKeyUARVVAYGTJQAOD-UHFFFAOYSA-N
XLogP3.07
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.32
LogP ≤ 53.07
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

6-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-3-propylhexan-1-amine
CID 114460413
1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)hexan-2-amine
CID 114460322
1-butyl-4-phenyl-3,6-dihydro-2H-pyridine;hydrochloride
CID 3031486
2-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-N,N-dimethylethanamine
CID 71049116
2-butyl-4,5-ditert-butyl-1,3-dihydropyridazin-6-one
CID 20871985
1-butyl-3-methyl-1,3-diazetidine
CID 54539532
1-pentyl-2,5-dihydropyrrole
CID 69341797
1-[2-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]piperidin-4-amine
CID 114460287
13-butyl-13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene
CID 16723613
N-(1-butylpyrrolidin-3-ylidene)hydroxylamine
CID 131858556
1-pentyl-3,6-dihydro-2H-pyridine-4-carbonitrile
CID 117003251
4-(4-chlorophenyl)-1-hexyl-3,6-dihydro-2H-pyridine
CID 3775071

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-tert-butyl-2,5-dihydropyrrole?
The IUPAC name of 1-butyl-3-tert-butyl-2,5-dihydropyrrole (CID 59123902) is 1-butyl-3-tert-butyl-2,5-dihydropyrrole.
What is the SMILES notation for 1-butyl-3-tert-butyl-2,5-dihydropyrrole?
The canonical SMILES for 1-butyl-3-tert-butyl-2,5-dihydropyrrole is CCCCN1CC=C(C(C)(C)C)C1.
What is the InChIKey of 1-butyl-3-tert-butyl-2,5-dihydropyrrole?
The InChIKey is UARVVAYGTJQAOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N/c1-5-6-8-13-9-7-11(10-13)12(2,3)4/h7H,5-6,8-10H2,1-4H3.
What are the key properties of 1-butyl-3-tert-butyl-2,5-dihydropyrrole?
1-butyl-3-tert-butyl-2,5-dihydropyrrole has a molecular weight of 181.32 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-tert-butyl-2,5-dihydropyrrole is sourced from PubChem (CID 59123902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).