N-ethyl-3-(3-methylimidazol-4-yl)prop-2-en-1-amine

C9H15N3 — CID 79347680

IUPACN-ethyl-3-(3-methylimidazol-4-yl)prop-2-en-1-amine
SMILESCCNCC=Cc1cncn1C
InChIInChI=1S/C9H15N3/c1-3-10-6-4-5-9-7-11-8-12(9)2/h4-5,7-8,10H,3,6H2,1-2H3
InChIKeyUCPRROCYAUTHGJ-UHFFFAOYSA-N
MW165.24 g/mol
LogP1.04
Rot. Bonds4

About N-ethyl-3-(3-methylimidazol-4-yl)prop-2-en-1-amine

N-ethyl-3-(3-methylimidazol-4-yl)prop-2-en-1-amine (PubChem CID 79347680) has the molecular formula C9H15N3 and a molecular weight of 165.24 g/mol. Its IUPAC name is N-ethyl-3-(3-methylimidazol-4-yl)prop-2-en-1-amine.

Molecular Properties

Compound NameN-ethyl-3-(3-methylimidazol-4-yl)prop-2-en-1-amine
PubChem CID79347680
Molecular FormulaC9H15N3
Molecular Weight165.24 g/mol
Exact Mass165.13
IUPAC NameN-ethyl-3-(3-methylimidazol-4-yl)prop-2-en-1-amine
SMILESCCNCC=Cc1cncn1C
InChIInChI=1S/C9H15N3/c1-3-10-6-4-5-9-7-11-8-12(9)2/h4-5,7-8,10H,3,6H2,1-2H3
InChIKeyUCPRROCYAUTHGJ-UHFFFAOYSA-N
XLogP1.04
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.24
LogP ≤ 51.04
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-ethyl-3-(3-methylimidazol-4-yl)prop-2-en-1-amine?
The IUPAC name of N-ethyl-3-(3-methylimidazol-4-yl)prop-2-en-1-amine (CID 79347680) is N-ethyl-3-(3-methylimidazol-4-yl)prop-2-en-1-amine.
What is the SMILES notation for N-ethyl-3-(3-methylimidazol-4-yl)prop-2-en-1-amine?
The canonical SMILES for N-ethyl-3-(3-methylimidazol-4-yl)prop-2-en-1-amine is CCNCC=Cc1cncn1C.
What is the InChIKey of N-ethyl-3-(3-methylimidazol-4-yl)prop-2-en-1-amine?
The InChIKey is UCPRROCYAUTHGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3/c1-3-10-6-4-5-9-7-11-8-12(9)2/h4-5,7-8,10H,3,6H2,1-2H3.
What are the key properties of N-ethyl-3-(3-methylimidazol-4-yl)prop-2-en-1-amine?
N-ethyl-3-(3-methylimidazol-4-yl)prop-2-en-1-amine has a molecular weight of 165.24 g/mol, XLogP of 1.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-(3-methylimidazol-4-yl)prop-2-en-1-amine is sourced from PubChem (CID 79347680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).