4-[2-(1H-pyrrol-2-yl)ethylamino]butan-2-one

C10H16N2O — CID 115235928

IUPAC4-[2-(1H-pyrrol-2-yl)ethylamino]butan-2-one
SMILESCC(=O)CCNCCc1ccc[nH]1
InChIInChI=1S/C10H16N2O/c1-9(13)4-7-11-8-5-10-3-2-6-12-10/h2-3,6,11-12H,4-5,7-8H2,1H3
InChIKeyDTVGXTBBCWVVQX-UHFFFAOYSA-N
MW180.25 g/mol
LogP1.13
Rot. Bonds6

About 4-[2-(1H-pyrrol-2-yl)ethylamino]butan-2-one

4-[2-(1H-pyrrol-2-yl)ethylamino]butan-2-one (PubChem CID 115235928) has the molecular formula C10H16N2O and a molecular weight of 180.25 g/mol. Its IUPAC name is 4-[2-(1H-pyrrol-2-yl)ethylamino]butan-2-one.

Molecular Properties

Compound Name4-[2-(1H-pyrrol-2-yl)ethylamino]butan-2-one
PubChem CID115235928
Molecular FormulaC10H16N2O
Molecular Weight180.25 g/mol
Exact Mass180.13
IUPAC Name4-[2-(1H-pyrrol-2-yl)ethylamino]butan-2-one
SMILESCC(=O)CCNCCc1ccc[nH]1
InChIInChI=1S/C10H16N2O/c1-9(13)4-7-11-8-5-10-3-2-6-12-10/h2-3,6,11-12H,4-5,7-8H2,1H3
InChIKeyDTVGXTBBCWVVQX-UHFFFAOYSA-N
XLogP1.13
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2-chloroethyl)-2-(1H-pyrrol-2-yl)ethanamine
CID 115215062
2-[2-(1H-pyrrol-2-yl)ethylamino]acetic acid
CID 83635683
ethyl 2-[2-(1H-pyrrol-2-yl)ethylamino]acetate
CID 115257497
3-chloro-N-[2-(1H-pyrrol-2-yl)ethyl]propanamide
CID 115162633
2-[[2-(1H-pyrrol-2-yl)ethylamino]methyl]butanedioic acid
CID 115144653
3-oxo-3-[2-(1H-pyrrol-2-yl)ethylamino]propanoic acid
CID 115163534
4-[[6-(1H-pyrrol-2-ylmethylamino)pyrimidin-4-yl]amino]butan-2-one
CID 115265111
N-[2-(1H-pyrrol-2-yl)ethyl]prop-2-ynamide
CID 130684110
2-oxo-N-[2-(1H-pyrrol-2-yl)ethyl]hexadecanamide
CID 174517586
4-(2-pyridin-4-ylethylamino)butan-2-one
CID 115235981
4-[2-(3-methylphenyl)ethylamino]butan-2-one
CID 115235975
3-amino-4-oxo-4-[2-(1H-pyrrol-2-yl)ethylamino]butanoic acid
CID 115181331

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1H-pyrrol-2-yl)ethylamino]butan-2-one?
The IUPAC name of 4-[2-(1H-pyrrol-2-yl)ethylamino]butan-2-one (CID 115235928) is 4-[2-(1H-pyrrol-2-yl)ethylamino]butan-2-one.
What is the SMILES notation for 4-[2-(1H-pyrrol-2-yl)ethylamino]butan-2-one?
The canonical SMILES for 4-[2-(1H-pyrrol-2-yl)ethylamino]butan-2-one is CC(=O)CCNCCc1ccc[nH]1.
What is the InChIKey of 4-[2-(1H-pyrrol-2-yl)ethylamino]butan-2-one?
The InChIKey is DTVGXTBBCWVVQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O/c1-9(13)4-7-11-8-5-10-3-2-6-12-10/h2-3,6,11-12H,4-5,7-8H2,1H3.
What are the key properties of 4-[2-(1H-pyrrol-2-yl)ethylamino]butan-2-one?
4-[2-(1H-pyrrol-2-yl)ethylamino]butan-2-one has a molecular weight of 180.25 g/mol, XLogP of 1.13, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1H-pyrrol-2-yl)ethylamino]butan-2-one is sourced from PubChem (CID 115235928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).