3-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylamino]-2,3-dimethylbutan-2-ol

C15H28N2O — CID 106185534

IUPAC3-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylamino]-2,3-dimethylbutan-2-ol
SMILESCCn1c(C)cc(CNC(C)(C)C(C)(C)O)c1C
InChIInChI=1S/C15H28N2O/c1-8-17-11(2)9-13(12(17)3)10-16-14(4,5)15(6,7)18/h9,16,18H,8,10H2,1-7H3
InChIKeyXMEKZYKTHTWNGJ-UHFFFAOYSA-N
MW252.40 g/mol
LogP2.76
Rot. Bonds5

About 3-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylamino]-2,3-dimethylbutan-2-ol

3-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylamino]-2,3-dimethylbutan-2-ol (PubChem CID 106185534) has the molecular formula C15H28N2O and a molecular weight of 252.40 g/mol. Its IUPAC name is 3-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylamino]-2,3-dimethylbutan-2-ol.

Molecular Properties

Compound Name3-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylamino]-2,3-dimethylbutan-2-ol
PubChem CID106185534
Molecular FormulaC15H28N2O
Molecular Weight252.40 g/mol
Exact Mass252.22
IUPAC Name3-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylamino]-2,3-dimethylbutan-2-ol
SMILESCCn1c(C)cc(CNC(C)(C)C(C)(C)O)c1C
InChIInChI=1S/C15H28N2O/c1-8-17-11(2)9-13(12(17)3)10-16-14(4,5)15(6,7)18/h9,16,18H,8,10H2,1-7H3
InChIKeyXMEKZYKTHTWNGJ-UHFFFAOYSA-N
XLogP2.76
TPSA37.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1,2,5-trimethyl-1H-pyrrol-3-yl)methanamine
CID 42282040
3-(1,2,5-trimethyl-1H-pyrrol-3-yl)propan-1-amine
CID 55267776
(1-cyclopropyl-2,5-dimethyl-1H-pyrrol-3-yl)methanamine
CID 82490438
(3Z,5Z)-4-fluoro-3-(1,3,5-trimethylpyrrol-2-yl)octa-3,5,7-trien-1-amine
CID 130256933
2,2,2-trifluoro-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]ethanamine
CID 62473648
3,3,3-trifluoro-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]propan-1-amine
CID 63226567
2-(2,2,2-trifluoroethoxy)-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]ethanamine
CID 63828718
N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine
CID 79604273
N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-2,2,2-trifluoroethanamine
CID 79604321
N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-3,3,3-trifluoropropan-1-amine
CID 79605176
1,1,1-Trifluoro-3-[(1,2,5-trimethylpyrrol-3-yl)methylamino]propan-2-ol
CID 105643102
1,1-Difluoro-3-[(1,2,5-trimethylpyrrol-3-yl)methylamino]propan-2-ol
CID 105644011

Frequently Asked Questions

What is the IUPAC name of 3-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylamino]-2,3-dimethylbutan-2-ol?
The IUPAC name of 3-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylamino]-2,3-dimethylbutan-2-ol (CID 106185534) is 3-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylamino]-2,3-dimethylbutan-2-ol.
What is the SMILES notation for 3-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylamino]-2,3-dimethylbutan-2-ol?
The canonical SMILES for 3-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylamino]-2,3-dimethylbutan-2-ol is CCn1c(C)cc(CNC(C)(C)C(C)(C)O)c1C.
What is the InChIKey of 3-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylamino]-2,3-dimethylbutan-2-ol?
The InChIKey is XMEKZYKTHTWNGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O/c1-8-17-11(2)9-13(12(17)3)10-16-14(4,5)15(6,7)18/h9,16,18H,8,10H2,1-7H3.
What are the key properties of 3-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylamino]-2,3-dimethylbutan-2-ol?
3-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylamino]-2,3-dimethylbutan-2-ol has a molecular weight of 252.40 g/mol, XLogP of 2.76, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylamino]-2,3-dimethylbutan-2-ol is sourced from PubChem (CID 106185534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).