2-butoxy-4,4-dimethyl-5-phenyl-2,3-dihydropyrrole

C16H23NO — CID 177394472

IUPAC2-butoxy-4,4-dimethyl-5-phenyl-2,3-dihydropyrrole
SMILESCCCCOC1CC(C)(C)C(c2ccccc2)=N1
InChIInChI=1S/C16H23NO/c1-4-5-11-18-14-12-16(2,3)15(17-14)13-9-7-6-8-10-13/h6-10,14H,4-5,11-12H2,1-3H3
InChIKeyVDXGPUSOBLZPKV-UHFFFAOYSA-N
MW245.37 g/mol
LogP4.05
Rot. Bonds5

About 2-butoxy-4,4-dimethyl-5-phenyl-2,3-dihydropyrrole

2-butoxy-4,4-dimethyl-5-phenyl-2,3-dihydropyrrole (PubChem CID 177394472) has the molecular formula C16H23NO and a molecular weight of 245.37 g/mol. Its IUPAC name is 2-butoxy-4,4-dimethyl-5-phenyl-2,3-dihydropyrrole.

Molecular Properties

Compound Name2-butoxy-4,4-dimethyl-5-phenyl-2,3-dihydropyrrole
PubChem CID177394472
Molecular FormulaC16H23NO
Molecular Weight245.37 g/mol
Exact Mass245.18
IUPAC Name2-butoxy-4,4-dimethyl-5-phenyl-2,3-dihydropyrrole
SMILESCCCCOC1CC(C)(C)C(c2ccccc2)=N1
InChIInChI=1S/C16H23NO/c1-4-5-11-18-14-12-16(2,3)15(17-14)13-9-7-6-8-10-13/h6-10,14H,4-5,11-12H2,1-3H3
InChIKeyVDXGPUSOBLZPKV-UHFFFAOYSA-N
XLogP4.05
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.37
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-3,3-dimethyl-1-oxido-5-[(E)-2-phenylethenyl]-2,4-dihydropyrrol-1-ium
CID 45277869
2-ethoxy-3,3-dimethyl-1-oxido-5-[(E)-2-phenylethenyl]-2,4-dihydropyrrol-1-ium
CID 71716952
(E)-[2-(4-Benzyl-2,2-dimethyloxan-4-YL)ethyl](phenylmethylidene)amine
CID 4311167
ST026286
CID 3251128
(r,s)-2,4,4-Trimethyl-5-phenyl-3,4-dihydro-2h-pyrrol-2-ol
CID 13734883
(r,s)-3,3-Dimethyl-5-phenyl-3,4-dihydro-2h-pyrrol-2-ol
CID 14638033
7-(2-Fluorophenyl)-9,9-dimethyl-1-oxa-6-azaspiro[4.4]non-6-ene
CID 176909629
7-(4-Fluorophenyl)-9,9-dimethyl-1-oxa-6-azaspiro[4.4]non-6-ene
CID 176909633
7-(3-Fluorophenyl)-9,9-dimethyl-1-oxa-6-azaspiro[4.4]non-6-ene
CID 176909635
9,9-Dimethyl-7-[4-(trifluoromethyl)phenyl]-1-oxa-6-azaspiro[4.4]non-6-ene
CID 176909642
(4S)-4-tert-butyl-2-(2-phenylethyl)-4,5-dihydro-1,3-oxazole
CID 12025113
2-Benzyl-4-methyl-2,5-dihydro-1,3-oxazole
CID 21634357

Frequently Asked Questions

What is the IUPAC name of 2-butoxy-4,4-dimethyl-5-phenyl-2,3-dihydropyrrole?
The IUPAC name of 2-butoxy-4,4-dimethyl-5-phenyl-2,3-dihydropyrrole (CID 177394472) is 2-butoxy-4,4-dimethyl-5-phenyl-2,3-dihydropyrrole.
What is the SMILES notation for 2-butoxy-4,4-dimethyl-5-phenyl-2,3-dihydropyrrole?
The canonical SMILES for 2-butoxy-4,4-dimethyl-5-phenyl-2,3-dihydropyrrole is CCCCOC1CC(C)(C)C(c2ccccc2)=N1.
What is the InChIKey of 2-butoxy-4,4-dimethyl-5-phenyl-2,3-dihydropyrrole?
The InChIKey is VDXGPUSOBLZPKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO/c1-4-5-11-18-14-12-16(2,3)15(17-14)13-9-7-6-8-10-13/h6-10,14H,4-5,11-12H2,1-3H3.
What are the key properties of 2-butoxy-4,4-dimethyl-5-phenyl-2,3-dihydropyrrole?
2-butoxy-4,4-dimethyl-5-phenyl-2,3-dihydropyrrole has a molecular weight of 245.37 g/mol, XLogP of 4.05, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-4,4-dimethyl-5-phenyl-2,3-dihydropyrrole is sourced from PubChem (CID 177394472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).