3-[3-(1-ethylimidazol-2-yl)prop-1-ynyl]aniline

C14H15N3 — CID 79738808

IUPAC3-[3-(1-ethylimidazol-2-yl)prop-1-ynyl]aniline
SMILESCCn1ccnc1CC#Cc1cccc(N)c1
InChIInChI=1S/C14H15N3/c1-2-17-10-9-16-14(17)8-4-6-12-5-3-7-13(15)11-12/h3,5,7,9-11H,2,8,15H2,1H3
InChIKeyYWBVUBTZEQYDHI-UHFFFAOYSA-N
MW225.29 g/mol
LogP2.08
Rot. Bonds2

About 3-[3-(1-ethylimidazol-2-yl)prop-1-ynyl]aniline

3-[3-(1-ethylimidazol-2-yl)prop-1-ynyl]aniline (PubChem CID 79738808) has the molecular formula C14H15N3 and a molecular weight of 225.29 g/mol. Its IUPAC name is 3-[3-(1-ethylimidazol-2-yl)prop-1-ynyl]aniline.

Molecular Properties

Compound Name3-[3-(1-ethylimidazol-2-yl)prop-1-ynyl]aniline
PubChem CID79738808
Molecular FormulaC14H15N3
Molecular Weight225.29 g/mol
Exact Mass225.13
IUPAC Name3-[3-(1-ethylimidazol-2-yl)prop-1-ynyl]aniline
SMILESCCn1ccnc1CC#Cc1cccc(N)c1
InChIInChI=1S/C14H15N3/c1-2-17-10-9-16-14(17)8-4-6-12-5-3-7-13(15)11-12/h3,5,7,9-11H,2,8,15H2,1H3
InChIKeyYWBVUBTZEQYDHI-UHFFFAOYSA-N
XLogP2.08
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(1-ethylimidazol-2-yl)pent-3-yn-1-amine
CID 116641425
N-ethyl-4-(1-ethylimidazol-2-yl)but-2-yn-1-amine
CID 114497927
3-chloro-4-[(1-ethylimidazol-2-yl)methyl]aniline
CID 107615879
3-(3-methoxyprop-1-ynyl)aniline
CID 71445987
1-ethyl-2-(iodomethyl)imidazole
CID 64786618
N-[(1-ethylimidazol-2-yl)methyl]pent-3-yn-1-amine
CID 116642955
3-(1-ethylimidazol-2-yl)-4-methylaniline
CID 63974560
4-(3-aminophenyl)but-3-yn-1-ol
CID 69436348
2-(3-bromophenyl)-1-(1-ethylimidazol-2-yl)propan-2-amine
CID 79744166
N-[(1-ethylimidazol-2-yl)methyl]-1-(3-methylphenyl)methanamine
CID 62357739
4-[2-(1-ethylimidazol-2-yl)ethyl]pyridin-2-amine
CID 79760806
3-(1-ethylimidazol-2-yl)-4-fluoroaniline
CID 104781192

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1-ethylimidazol-2-yl)prop-1-ynyl]aniline?
The IUPAC name of 3-[3-(1-ethylimidazol-2-yl)prop-1-ynyl]aniline (CID 79738808) is 3-[3-(1-ethylimidazol-2-yl)prop-1-ynyl]aniline.
What is the SMILES notation for 3-[3-(1-ethylimidazol-2-yl)prop-1-ynyl]aniline?
The canonical SMILES for 3-[3-(1-ethylimidazol-2-yl)prop-1-ynyl]aniline is CCn1ccnc1CC#Cc1cccc(N)c1.
What is the InChIKey of 3-[3-(1-ethylimidazol-2-yl)prop-1-ynyl]aniline?
The InChIKey is YWBVUBTZEQYDHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3/c1-2-17-10-9-16-14(17)8-4-6-12-5-3-7-13(15)11-12/h3,5,7,9-11H,2,8,15H2,1H3.
What are the key properties of 3-[3-(1-ethylimidazol-2-yl)prop-1-ynyl]aniline?
3-[3-(1-ethylimidazol-2-yl)prop-1-ynyl]aniline has a molecular weight of 225.29 g/mol, XLogP of 2.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1-ethylimidazol-2-yl)prop-1-ynyl]aniline is sourced from PubChem (CID 79738808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).