1-[1-(3-methoxy-3-methylbutyl)pyrrol-3-yl]ethanamine

C12H22N2O — CID 103034988

IUPAC1-[1-(3-methoxy-3-methylbutyl)pyrrol-3-yl]ethanamine
SMILESCOC(C)(C)CCn1ccc(C(C)N)c1
InChIInChI=1S/C12H22N2O/c1-10(13)11-5-7-14(9-11)8-6-12(2,3)15-4/h5,7,9-10H,6,8,13H2,1-4H3
InChIKeyAJBAONSCNPBQJC-UHFFFAOYSA-N
MW210.32 g/mol
LogP2.32
Rot. Bonds5

About 1-[1-(3-methoxy-3-methylbutyl)pyrrol-3-yl]ethanamine

1-[1-(3-methoxy-3-methylbutyl)pyrrol-3-yl]ethanamine (PubChem CID 103034988) has the molecular formula C12H22N2O and a molecular weight of 210.32 g/mol. Its IUPAC name is 1-[1-(3-methoxy-3-methylbutyl)pyrrol-3-yl]ethanamine.

Molecular Properties

Compound Name1-[1-(3-methoxy-3-methylbutyl)pyrrol-3-yl]ethanamine
PubChem CID103034988
Molecular FormulaC12H22N2O
Molecular Weight210.32 g/mol
Exact Mass210.17
IUPAC Name1-[1-(3-methoxy-3-methylbutyl)pyrrol-3-yl]ethanamine
SMILESCOC(C)(C)CCn1ccc(C(C)N)c1
InChIInChI=1S/C12H22N2O/c1-10(13)11-5-7-14(9-11)8-6-12(2,3)15-4/h5,7,9-10H,6,8,13H2,1-4H3
InChIKeyAJBAONSCNPBQJC-UHFFFAOYSA-N
XLogP2.32
TPSA40.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-methoxy-3-methylbutyl)pyrrol-3-yl]ethanamine?
The IUPAC name of 1-[1-(3-methoxy-3-methylbutyl)pyrrol-3-yl]ethanamine (CID 103034988) is 1-[1-(3-methoxy-3-methylbutyl)pyrrol-3-yl]ethanamine.
What is the SMILES notation for 1-[1-(3-methoxy-3-methylbutyl)pyrrol-3-yl]ethanamine?
The canonical SMILES for 1-[1-(3-methoxy-3-methylbutyl)pyrrol-3-yl]ethanamine is COC(C)(C)CCn1ccc(C(C)N)c1.
What is the InChIKey of 1-[1-(3-methoxy-3-methylbutyl)pyrrol-3-yl]ethanamine?
The InChIKey is AJBAONSCNPBQJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O/c1-10(13)11-5-7-14(9-11)8-6-12(2,3)15-4/h5,7,9-10H,6,8,13H2,1-4H3.
What are the key properties of 1-[1-(3-methoxy-3-methylbutyl)pyrrol-3-yl]ethanamine?
1-[1-(3-methoxy-3-methylbutyl)pyrrol-3-yl]ethanamine has a molecular weight of 210.32 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-methoxy-3-methylbutyl)pyrrol-3-yl]ethanamine is sourced from PubChem (CID 103034988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).