3-[(1-ethylpyrrol-3-yl)methylamino]-2,2-dimethylcyclobutan-1-ol

C13H22N2O — CID 114628998

IUPAC3-[(1-ethylpyrrol-3-yl)methylamino]-2,2-dimethylcyclobutan-1-ol
SMILESCCn1ccc(CNC2CC(O)C2(C)C)c1
InChIInChI=1S/C13H22N2O/c1-4-15-6-5-10(9-15)8-14-11-7-12(16)13(11,2)3/h5-6,9,11-12,14,16H,4,7-8H2,1-3H3
InChIKeyFGWVJGNUALBNNE-UHFFFAOYSA-N
MW222.33 g/mol
LogP1.76
Rot. Bonds4

About 3-[(1-ethylpyrrol-3-yl)methylamino]-2,2-dimethylcyclobutan-1-ol

3-[(1-ethylpyrrol-3-yl)methylamino]-2,2-dimethylcyclobutan-1-ol (PubChem CID 114628998) has the molecular formula C13H22N2O and a molecular weight of 222.33 g/mol. Its IUPAC name is 3-[(1-ethylpyrrol-3-yl)methylamino]-2,2-dimethylcyclobutan-1-ol.

Molecular Properties

Compound Name3-[(1-ethylpyrrol-3-yl)methylamino]-2,2-dimethylcyclobutan-1-ol
PubChem CID114628998
Molecular FormulaC13H22N2O
Molecular Weight222.33 g/mol
Exact Mass222.17
IUPAC Name3-[(1-ethylpyrrol-3-yl)methylamino]-2,2-dimethylcyclobutan-1-ol
SMILESCCn1ccc(CNC2CC(O)C2(C)C)c1
InChIInChI=1S/C13H22N2O/c1-4-15-6-5-10(9-15)8-14-11-7-12(16)13(11,2)3/h5-6,9,11-12,14,16H,4,7-8H2,1-3H3
InChIKeyFGWVJGNUALBNNE-UHFFFAOYSA-N
XLogP1.76
TPSA37.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-2,4-dimethyl-3-pyrrol-1-ylpentan-1-ol
CID 134857937
2,2-Dimethyl-1-pyrrol-1-ylpentane-1,3-diol
CID 134864617
(3S)-2,2-dimethyl-1-pyrrol-1-ylpentane-1,3-diol
CID 135036875
2,2-Dimethyl-5-pyrrol-1-ylhex-5-en-3-ol
CID 164682085
3-[(1-Ethylpyrrol-3-yl)methylamino]-2,2-difluoropropan-1-ol
CID 103270586
2,2-Difluoro-3-[(1-propylpyrrol-3-yl)methylamino]propan-1-ol
CID 103527704
5-Methyl-1-pyrrol-1-ylhexan-3-ol
CID 141200579
(1R,3R)-2,2-dimethyl-1-pyrrol-1-ylpentane-1,3-diol
CID 12170303
3-[(1-Propylpyrrol-3-yl)methylamino]propan-1-ol
CID 66397330
2-[(1-Methylpyrrol-3-yl)methylamino]ethanol
CID 66397449
N-[(1-methylpyrrol-3-yl)methyl]oxan-4-amine
CID 66397450
3-[(1-Methylpyrrol-3-yl)methylamino]propan-1-ol
CID 66398086

Frequently Asked Questions

What is the IUPAC name of 3-[(1-ethylpyrrol-3-yl)methylamino]-2,2-dimethylcyclobutan-1-ol?
The IUPAC name of 3-[(1-ethylpyrrol-3-yl)methylamino]-2,2-dimethylcyclobutan-1-ol (CID 114628998) is 3-[(1-ethylpyrrol-3-yl)methylamino]-2,2-dimethylcyclobutan-1-ol.
What is the SMILES notation for 3-[(1-ethylpyrrol-3-yl)methylamino]-2,2-dimethylcyclobutan-1-ol?
The canonical SMILES for 3-[(1-ethylpyrrol-3-yl)methylamino]-2,2-dimethylcyclobutan-1-ol is CCn1ccc(CNC2CC(O)C2(C)C)c1.
What is the InChIKey of 3-[(1-ethylpyrrol-3-yl)methylamino]-2,2-dimethylcyclobutan-1-ol?
The InChIKey is FGWVJGNUALBNNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O/c1-4-15-6-5-10(9-15)8-14-11-7-12(16)13(11,2)3/h5-6,9,11-12,14,16H,4,7-8H2,1-3H3.
What are the key properties of 3-[(1-ethylpyrrol-3-yl)methylamino]-2,2-dimethylcyclobutan-1-ol?
3-[(1-ethylpyrrol-3-yl)methylamino]-2,2-dimethylcyclobutan-1-ol has a molecular weight of 222.33 g/mol, XLogP of 1.76, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-ethylpyrrol-3-yl)methylamino]-2,2-dimethylcyclobutan-1-ol is sourced from PubChem (CID 114628998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).