N-(3-butoxypropyl)-3,4-dihydro-2H-pyrrol-5-amine

C11H22N2O — CID 115571546

IUPACN-(3-butoxypropyl)-3,4-dihydro-2H-pyrrol-5-amine
SMILESCCCCOCCCNC1=NCCC1
InChIInChI=1S/C11H22N2O/c1-2-3-9-14-10-5-8-13-11-6-4-7-12-11/h2-10H2,1H3,(H,12,13)
InChIKeyVSNXBMSPULHXOA-UHFFFAOYSA-N
MW198.31 g/mol
LogP1.98
Rot. Bonds7

About N-(3-butoxypropyl)-3,4-dihydro-2H-pyrrol-5-amine

N-(3-butoxypropyl)-3,4-dihydro-2H-pyrrol-5-amine (PubChem CID 115571546) has the molecular formula C11H22N2O and a molecular weight of 198.31 g/mol. Its IUPAC name is N-(3-butoxypropyl)-3,4-dihydro-2H-pyrrol-5-amine.

Molecular Properties

Compound NameN-(3-butoxypropyl)-3,4-dihydro-2H-pyrrol-5-amine
PubChem CID115571546
Molecular FormulaC11H22N2O
Molecular Weight198.31 g/mol
Exact Mass198.17
IUPAC NameN-(3-butoxypropyl)-3,4-dihydro-2H-pyrrol-5-amine
SMILESCCCCOCCCNC1=NCCC1
InChIInChI=1S/C11H22N2O/c1-2-3-9-14-10-5-8-13-11-6-4-7-12-11/h2-10H2,1H3,(H,12,13)
InChIKeyVSNXBMSPULHXOA-UHFFFAOYSA-N
XLogP1.98
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-butoxypropyl)-3,4-dihydro-2H-pyrrol-5-amine?
The IUPAC name of N-(3-butoxypropyl)-3,4-dihydro-2H-pyrrol-5-amine (CID 115571546) is N-(3-butoxypropyl)-3,4-dihydro-2H-pyrrol-5-amine.
What is the SMILES notation for N-(3-butoxypropyl)-3,4-dihydro-2H-pyrrol-5-amine?
The canonical SMILES for N-(3-butoxypropyl)-3,4-dihydro-2H-pyrrol-5-amine is CCCCOCCCNC1=NCCC1.
What is the InChIKey of N-(3-butoxypropyl)-3,4-dihydro-2H-pyrrol-5-amine?
The InChIKey is VSNXBMSPULHXOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O/c1-2-3-9-14-10-5-8-13-11-6-4-7-12-11/h2-10H2,1H3,(H,12,13).
What are the key properties of N-(3-butoxypropyl)-3,4-dihydro-2H-pyrrol-5-amine?
N-(3-butoxypropyl)-3,4-dihydro-2H-pyrrol-5-amine has a molecular weight of 198.31 g/mol, XLogP of 1.98, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-butoxypropyl)-3,4-dihydro-2H-pyrrol-5-amine is sourced from PubChem (CID 115571546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).