N,N-diethyl-4-imidazol-1-ylbut-2-yn-1-amine

C11H17N3 — CID 19902305

IUPACN,N-diethyl-4-imidazol-1-ylbut-2-yn-1-amine
SMILESCCN(CC)CC#CCn1ccnc1
InChIInChI=1S/C11H17N3/c1-3-13(4-2)8-5-6-9-14-10-7-12-11-14/h7,10-11H,3-4,8-9H2,1-2H3
InChIKeyHZXDDWPLHAVKCD-UHFFFAOYSA-N
MW191.28 g/mol
LogP1.23
Rot. Bonds4

About N,N-diethyl-4-imidazol-1-ylbut-2-yn-1-amine

N,N-diethyl-4-imidazol-1-ylbut-2-yn-1-amine (PubChem CID 19902305) has the molecular formula C11H17N3 and a molecular weight of 191.28 g/mol. Its IUPAC name is N,N-diethyl-4-imidazol-1-ylbut-2-yn-1-amine.

Molecular Properties

Compound NameN,N-diethyl-4-imidazol-1-ylbut-2-yn-1-amine
PubChem CID19902305
Molecular FormulaC11H17N3
Molecular Weight191.28 g/mol
Exact Mass191.14
IUPAC NameN,N-diethyl-4-imidazol-1-ylbut-2-yn-1-amine
SMILESCCN(CC)CC#CCn1ccnc1
InChIInChI=1S/C11H17N3/c1-3-13(4-2)8-5-6-9-14-10-7-12-11-14/h7,10-11H,3-4,8-9H2,1-2H3
InChIKeyHZXDDWPLHAVKCD-UHFFFAOYSA-N
XLogP1.23
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.28
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N,N-diethyl-4-imidazol-1-ylbut-2-yn-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl N-(4-imidazol-1-ylbut-2-ynyl)-N-methylcarbamate
CID 15065563
2-imidazol-1-ylacetonitrile;propanenitrile;hydrochloride
CID 145097048
1-ethylimidazole;hydroiodide
CID 66751695
copper;1-ethylimidazole
CID 118057388
3-[3-imidazol-1-ylpropyl(propyl)amino]propanal
CID 166864860
2-(3-imidazol-1-ylprop-1-ynyl)-4-methylpyrimidine
CID 122242292
4-(3-imidazol-1-ylprop-1-ynyl)aniline
CID 122242372
1-(2,3-dimethylpentyl)imidazole
CID 91321632
cobalt(2+);tetrakis(1-ethylimidazole);diisothiocyanate
CID 139070623
ethane;1-(methoxymethyl)imidazole
CID 91425375
1-[4-(3-imidazol-1-ylprop-1-ynyl)phenyl]ethanone
CID 122242368
ethane;2-imidazol-1-yl-N,N-dimethylacetamide
CID 171641946

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-imidazol-1-ylbut-2-yn-1-amine?
The IUPAC name of N,N-diethyl-4-imidazol-1-ylbut-2-yn-1-amine (CID 19902305) is N,N-diethyl-4-imidazol-1-ylbut-2-yn-1-amine.
What is the SMILES notation for N,N-diethyl-4-imidazol-1-ylbut-2-yn-1-amine?
The canonical SMILES for N,N-diethyl-4-imidazol-1-ylbut-2-yn-1-amine is CCN(CC)CC#CCn1ccnc1.
What is the InChIKey of N,N-diethyl-4-imidazol-1-ylbut-2-yn-1-amine?
The InChIKey is HZXDDWPLHAVKCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3/c1-3-13(4-2)8-5-6-9-14-10-7-12-11-14/h7,10-11H,3-4,8-9H2,1-2H3.
What are the key properties of N,N-diethyl-4-imidazol-1-ylbut-2-yn-1-amine?
N,N-diethyl-4-imidazol-1-ylbut-2-yn-1-amine has a molecular weight of 191.28 g/mol, XLogP of 1.23, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-imidazol-1-ylbut-2-yn-1-amine is sourced from PubChem (CID 19902305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).