4-[2-(3,4-dihydropyrrol-1-ium-3-yl)ethyl]hept-3-en-2-amine

C13H23N2+ — CID 123729644

IUPAC4-[2-(3,4-dihydropyrrol-1-ium-3-yl)ethyl]hept-3-en-2-amine
SMILESCCCC(=CC(C)N)CCC1C=[N+]=CC1
InChIInChI=1S/C13H23N2/c1-3-4-12(9-11(2)14)5-6-13-7-8-15-10-13/h8-11,13H,3-7,14H2,1-2H3/q+1
InChIKeyNCJPKMQPEHKHSH-UHFFFAOYSA-N
MW207.34 g/mol
LogP2.07
Rot. Bonds6

About 4-[2-(3,4-dihydropyrrol-1-ium-3-yl)ethyl]hept-3-en-2-amine

4-[2-(3,4-dihydropyrrol-1-ium-3-yl)ethyl]hept-3-en-2-amine (PubChem CID 123729644) has the molecular formula C13H23N2+ and a molecular weight of 207.34 g/mol. Its IUPAC name is 4-[2-(3,4-dihydropyrrol-1-ium-3-yl)ethyl]hept-3-en-2-amine.

Molecular Properties

Compound Name4-[2-(3,4-dihydropyrrol-1-ium-3-yl)ethyl]hept-3-en-2-amine
PubChem CID123729644
Molecular FormulaC13H23N2+
Molecular Weight207.34 g/mol
Exact Mass207.19
IUPAC Name4-[2-(3,4-dihydropyrrol-1-ium-3-yl)ethyl]hept-3-en-2-amine
SMILESCCCC(=CC(C)N)CCC1C=[N+]=CC1
InChIInChI=1S/C13H23N2/c1-3-4-12(9-11(2)14)5-6-13-7-8-15-10-13/h8-11,13H,3-7,14H2,1-2H3/q+1
InChIKeyNCJPKMQPEHKHSH-UHFFFAOYSA-N
XLogP2.07
TPSA40.12 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.34
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

5-Cyclohexyl-2-methyl-2,3-dihydropyridin-3-amine
CID 57286917
5-but-3-en-2-yl-8-hepta-2,6-dienylimino-10-imino-N,N,6-trimethyldeca-3,4-dien-2-amine
CID 91069167
2-[2-(N-ethyl-C-methylcarbonimidoyl)cyclopentylidene]ethanamine
CID 91180465
2-[2-(C,N-dimethylcarbonimidoyl)cyclopentylidene]ethanamine
CID 91468924
N-methyl-7-[4-(4-methylhexyl)-2H-pyrrol-2-yl]heptan-2-amine
CID 123270462
(3E)-2,6-dimethyl-4-propan-2-yl-2,5,6,7-tetrahydroazocine
CID 154678199
[(E)-4-(2-aminoethyl)-6-methyloct-6-enylidene]-methylideneazanium
CID 163819994
(Z,2R,3R)-2-[(3S)-2-ethyl-3,4-dihydro-2H-pyrrol-3-yl]oct-5-en-3-amine
CID 173898841
[2-(2-Methylpropylidene)-5-(2-methylpropylideneamino)cyclohexyl]methanamine
CID 175979115
(2E)-2-[2-(C,N-dimethylcarbonimidoyl)cyclopentylidene]ethanamine
CID 87603732

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,4-dihydropyrrol-1-ium-3-yl)ethyl]hept-3-en-2-amine?
The IUPAC name of 4-[2-(3,4-dihydropyrrol-1-ium-3-yl)ethyl]hept-3-en-2-amine (CID 123729644) is 4-[2-(3,4-dihydropyrrol-1-ium-3-yl)ethyl]hept-3-en-2-amine.
What is the SMILES notation for 4-[2-(3,4-dihydropyrrol-1-ium-3-yl)ethyl]hept-3-en-2-amine?
The canonical SMILES for 4-[2-(3,4-dihydropyrrol-1-ium-3-yl)ethyl]hept-3-en-2-amine is CCCC(=CC(C)N)CCC1C=[N+]=CC1.
What is the InChIKey of 4-[2-(3,4-dihydropyrrol-1-ium-3-yl)ethyl]hept-3-en-2-amine?
The InChIKey is NCJPKMQPEHKHSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N2/c1-3-4-12(9-11(2)14)5-6-13-7-8-15-10-13/h8-11,13H,3-7,14H2,1-2H3/q+1.
What are the key properties of 4-[2-(3,4-dihydropyrrol-1-ium-3-yl)ethyl]hept-3-en-2-amine?
4-[2-(3,4-dihydropyrrol-1-ium-3-yl)ethyl]hept-3-en-2-amine has a molecular weight of 207.34 g/mol, XLogP of 2.07, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,4-dihydropyrrol-1-ium-3-yl)ethyl]hept-3-en-2-amine is sourced from PubChem (CID 123729644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).