1-(1-methylpyrrol-3-yl)ethanamine;1-(1-methylpyrrol-3-yl)ethanone;N-[1-(1-methylpyrrol-3-yl)ethylidene]hydroxylamine

C21H31N5O2 — CID 160599269

IUPAC1-(1-methylpyrrol-3-yl)ethanamine;1-(1-methylpyrrol-3-yl)ethanone;N-[1-(1-methylpyrrol-3-yl)ethylidene]hydroxylamine
SMILESCC(=NO)c1ccn(C)c1.CC(=O)c1ccn(C)c1.CC(N)c1ccn(C)c1
InChIInChI=1S/C7H10N2O.C7H12N2.C7H9NO/c1-6(8-10)7-3-4-9(2)5-7;1-6(8)7-3-4-9(2)5-7;1-6(9)7-3-4-8(2)5-7/h3-5,10H,1-2H3;3-6H,8H2,1-2H3;3-5H,1-2H3
InChIKeyREBBHSBYTDIYDP-UHFFFAOYSA-N
MW385.51 g/mol
LogP3.50
Rot. Bonds3

About 1-(1-methylpyrrol-3-yl)ethanamine;1-(1-methylpyrrol-3-yl)ethanone;N-[1-(1-methylpyrrol-3-yl)ethylidene]hydroxylamine

1-(1-methylpyrrol-3-yl)ethanamine;1-(1-methylpyrrol-3-yl)ethanone;N-[1-(1-methylpyrrol-3-yl)ethylidene]hydroxylamine (PubChem CID 160599269) has the molecular formula C21H31N5O2 and a molecular weight of 385.51 g/mol. Its IUPAC name is 1-(1-methylpyrrol-3-yl)ethanamine;1-(1-methylpyrrol-3-yl)ethanone;N-[1-(1-methylpyrrol-3-yl)ethylidene]hydroxylamine.

Molecular Properties

Compound Name1-(1-methylpyrrol-3-yl)ethanamine;1-(1-methylpyrrol-3-yl)ethanone;N-[1-(1-methylpyrrol-3-yl)ethylidene]hydroxylamine
PubChem CID160599269
Molecular FormulaC21H31N5O2
Molecular Weight385.51 g/mol
Exact Mass385.25
IUPAC Name1-(1-methylpyrrol-3-yl)ethanamine;1-(1-methylpyrrol-3-yl)ethanone;N-[1-(1-methylpyrrol-3-yl)ethylidene]hydroxylamine
SMILESCC(=NO)c1ccn(C)c1.CC(=O)c1ccn(C)c1.CC(N)c1ccn(C)c1
InChIInChI=1S/C7H10N2O.C7H12N2.C7H9NO/c1-6(8-10)7-3-4-9(2)5-7;1-6(8)7-3-4-9(2)5-7;1-6(9)7-3-4-8(2)5-7/h3-5,10H,1-2H3;3-6H,8H2,1-2H3;3-5H,1-2H3
InChIKeyREBBHSBYTDIYDP-UHFFFAOYSA-N
XLogP3.50
TPSA90.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1-methylpyrrol-3-yl)ethanamine;1-(1-methylpyrrol-3-yl)ethanone;N-[1-(1-methylpyrrol-3-yl)ethylidene]hydroxylamine?
The IUPAC name of 1-(1-methylpyrrol-3-yl)ethanamine;1-(1-methylpyrrol-3-yl)ethanone;N-[1-(1-methylpyrrol-3-yl)ethylidene]hydroxylamine (CID 160599269) is 1-(1-methylpyrrol-3-yl)ethanamine;1-(1-methylpyrrol-3-yl)ethanone;N-[1-(1-methylpyrrol-3-yl)ethylidene]hydroxylamine.
What is the SMILES notation for 1-(1-methylpyrrol-3-yl)ethanamine;1-(1-methylpyrrol-3-yl)ethanone;N-[1-(1-methylpyrrol-3-yl)ethylidene]hydroxylamine?
The canonical SMILES for 1-(1-methylpyrrol-3-yl)ethanamine;1-(1-methylpyrrol-3-yl)ethanone;N-[1-(1-methylpyrrol-3-yl)ethylidene]hydroxylamine is CC(=NO)c1ccn(C)c1.CC(=O)c1ccn(C)c1.CC(N)c1ccn(C)c1.
What is the InChIKey of 1-(1-methylpyrrol-3-yl)ethanamine;1-(1-methylpyrrol-3-yl)ethanone;N-[1-(1-methylpyrrol-3-yl)ethylidene]hydroxylamine?
The InChIKey is REBBHSBYTDIYDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O.C7H12N2.C7H9NO/c1-6(8-10)7-3-4-9(2)5-7;1-6(8)7-3-4-9(2)5-7;1-6(9)7-3-4-8(2)5-7/h3-5,10H,1-2H3;3-6H,8H2,1-2H3;3-5H,1-2H3.
What are the key properties of 1-(1-methylpyrrol-3-yl)ethanamine;1-(1-methylpyrrol-3-yl)ethanone;N-[1-(1-methylpyrrol-3-yl)ethylidene]hydroxylamine?
1-(1-methylpyrrol-3-yl)ethanamine;1-(1-methylpyrrol-3-yl)ethanone;N-[1-(1-methylpyrrol-3-yl)ethylidene]hydroxylamine has a molecular weight of 385.51 g/mol, XLogP of 3.50, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylpyrrol-3-yl)ethanamine;1-(1-methylpyrrol-3-yl)ethanone;N-[1-(1-methylpyrrol-3-yl)ethylidene]hydroxylamine is sourced from PubChem (CID 160599269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).