N'-[1-[2-(4-fluoro-5-methylcyclohex-2-en-1-yl)-2,5-dihydro-1H-pyrrol-3-yl]butyl]-N-methylmethanediamine

C17H30FN3 — CID 144602079

IUPACN'-[1-[2-(4-fluoro-5-methylcyclohex-2-en-1-yl)-2,5-dihydro-1H-pyrrol-3-yl]butyl]-N-methylmethanediamine
SMILESCCCC(NCNC)C1=CCNC1C1C=CC(F)C(C)C1
InChIInChI=1S/C17H30FN3/c1-4-5-16(21-11-19-3)14-8-9-20-17(14)13-6-7-15(18)12(2)10-13/h6-8,12-13,15-17,19-21H,4-5,9-11H2,1-3H3
InChIKeyAEVUTSPNPUDSFX-UHFFFAOYSA-N
MW295.45 g/mol
LogP2.37
Rot. Bonds7

About N'-[1-[2-(4-fluoro-5-methylcyclohex-2-en-1-yl)-2,5-dihydro-1H-pyrrol-3-yl]butyl]-N-methylmethanediamine

N'-[1-[2-(4-fluoro-5-methylcyclohex-2-en-1-yl)-2,5-dihydro-1H-pyrrol-3-yl]butyl]-N-methylmethanediamine (PubChem CID 144602079) has the molecular formula C17H30FN3 and a molecular weight of 295.45 g/mol. Its IUPAC name is N'-[1-[2-(4-fluoro-5-methylcyclohex-2-en-1-yl)-2,5-dihydro-1H-pyrrol-3-yl]butyl]-N-methylmethanediamine.

Molecular Properties

Compound NameN'-[1-[2-(4-fluoro-5-methylcyclohex-2-en-1-yl)-2,5-dihydro-1H-pyrrol-3-yl]butyl]-N-methylmethanediamine
PubChem CID144602079
Molecular FormulaC17H30FN3
Molecular Weight295.45 g/mol
Exact Mass295.24
IUPAC NameN'-[1-[2-(4-fluoro-5-methylcyclohex-2-en-1-yl)-2,5-dihydro-1H-pyrrol-3-yl]butyl]-N-methylmethanediamine
SMILESCCCC(NCNC)C1=CCNC1C1C=CC(F)C(C)C1
InChIInChI=1S/C17H30FN3/c1-4-5-16(21-11-19-3)14-8-9-20-17(14)13-6-7-15(18)12(2)10-13/h6-8,12-13,15-17,19-21H,4-5,9-11H2,1-3H3
InChIKeyAEVUTSPNPUDSFX-UHFFFAOYSA-N
XLogP2.37
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.45
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[1-[2-(4-fluoro-5-methylcyclohex-2-en-1-yl)-2,5-dihydro-1H-pyrrol-3-yl]butyl]-N-methylmethanediamine?
The IUPAC name of N'-[1-[2-(4-fluoro-5-methylcyclohex-2-en-1-yl)-2,5-dihydro-1H-pyrrol-3-yl]butyl]-N-methylmethanediamine (CID 144602079) is N'-[1-[2-(4-fluoro-5-methylcyclohex-2-en-1-yl)-2,5-dihydro-1H-pyrrol-3-yl]butyl]-N-methylmethanediamine.
What is the SMILES notation for N'-[1-[2-(4-fluoro-5-methylcyclohex-2-en-1-yl)-2,5-dihydro-1H-pyrrol-3-yl]butyl]-N-methylmethanediamine?
The canonical SMILES for N'-[1-[2-(4-fluoro-5-methylcyclohex-2-en-1-yl)-2,5-dihydro-1H-pyrrol-3-yl]butyl]-N-methylmethanediamine is CCCC(NCNC)C1=CCNC1C1C=CC(F)C(C)C1.
What is the InChIKey of N'-[1-[2-(4-fluoro-5-methylcyclohex-2-en-1-yl)-2,5-dihydro-1H-pyrrol-3-yl]butyl]-N-methylmethanediamine?
The InChIKey is AEVUTSPNPUDSFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30FN3/c1-4-5-16(21-11-19-3)14-8-9-20-17(14)13-6-7-15(18)12(2)10-13/h6-8,12-13,15-17,19-21H,4-5,9-11H2,1-3H3.
What are the key properties of N'-[1-[2-(4-fluoro-5-methylcyclohex-2-en-1-yl)-2,5-dihydro-1H-pyrrol-3-yl]butyl]-N-methylmethanediamine?
N'-[1-[2-(4-fluoro-5-methylcyclohex-2-en-1-yl)-2,5-dihydro-1H-pyrrol-3-yl]butyl]-N-methylmethanediamine has a molecular weight of 295.45 g/mol, XLogP of 2.37, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-[2-(4-fluoro-5-methylcyclohex-2-en-1-yl)-2,5-dihydro-1H-pyrrol-3-yl]butyl]-N-methylmethanediamine is sourced from PubChem (CID 144602079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).