N-[(3-propylimidazol-4-yl)methyl]but-3-yn-1-amine

C11H17N3 — CID 66130391

IUPACN-[(3-propylimidazol-4-yl)methyl]but-3-yn-1-amine
SMILESC#CCCNCc1cncn1CCC
InChIInChI=1S/C11H17N3/c1-3-5-6-12-8-11-9-13-10-14(11)7-4-2/h1,9-10,12H,4-8H2,2H3
InChIKeyCKGDLAODOHKWRX-UHFFFAOYSA-N
MW191.28 g/mol
LogP1.41
Rot. Bonds6

About N-[(3-propylimidazol-4-yl)methyl]but-3-yn-1-amine

N-[(3-propylimidazol-4-yl)methyl]but-3-yn-1-amine (PubChem CID 66130391) has the molecular formula C11H17N3 and a molecular weight of 191.28 g/mol. Its IUPAC name is N-[(3-propylimidazol-4-yl)methyl]but-3-yn-1-amine.

Molecular Properties

Compound NameN-[(3-propylimidazol-4-yl)methyl]but-3-yn-1-amine
PubChem CID66130391
Molecular FormulaC11H17N3
Molecular Weight191.28 g/mol
Exact Mass191.14
IUPAC NameN-[(3-propylimidazol-4-yl)methyl]but-3-yn-1-amine
SMILESC#CCCNCc1cncn1CCC
InChIInChI=1S/C11H17N3/c1-3-5-6-12-8-11-9-13-10-14(11)7-4-2/h1,9-10,12H,4-8H2,2H3
InChIKeyCKGDLAODOHKWRX-UHFFFAOYSA-N
XLogP1.41
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.28
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-propylimidazol-4-yl)methylamino]ethanesulfonamide
CID 66135415
N'-ethyl-N'-methyl-N-[(3-propylimidazol-4-yl)methyl]ethane-1,2-diamine
CID 66131979
3-[(3-propylimidazol-4-yl)methylamino]propanoic acid
CID 66133554
2-(1-methyl-1,2,4-triazol-3-yl)-N-[(3-propylimidazol-4-yl)methyl]ethanamine
CID 80681547
1-(4-ethylphenyl)-N-[(3-propylimidazol-4-yl)methyl]methanamine
CID 106899534
2-(2-methoxyphenyl)-N-[(3-propylimidazol-4-yl)methyl]ethanamine
CID 106259901
N-[(3-propylimidazol-4-yl)methyl]-2-pyridin-3-ylethanamine
CID 66131160
2-(3-methylbutoxy)-N-[(3-propylimidazol-4-yl)methyl]ethanamine
CID 66130579
1,1-dimethyl-3-[2-[(3-propylimidazol-4-yl)methylamino]ethyl]urea
CID 83116947
[4-[[(3-propylimidazol-4-yl)methylamino]methyl]phenyl]methanol
CID 107230142
2-(5-chlorothiophen-2-yl)-N-[(3-propylimidazol-4-yl)methyl]ethanamine
CID 106042132
3-phenoxy-N-[(3-propylimidazol-4-yl)methyl]propan-1-amine
CID 66130980

Frequently Asked Questions

What is the IUPAC name of N-[(3-propylimidazol-4-yl)methyl]but-3-yn-1-amine?
The IUPAC name of N-[(3-propylimidazol-4-yl)methyl]but-3-yn-1-amine (CID 66130391) is N-[(3-propylimidazol-4-yl)methyl]but-3-yn-1-amine.
What is the SMILES notation for N-[(3-propylimidazol-4-yl)methyl]but-3-yn-1-amine?
The canonical SMILES for N-[(3-propylimidazol-4-yl)methyl]but-3-yn-1-amine is C#CCCNCc1cncn1CCC.
What is the InChIKey of N-[(3-propylimidazol-4-yl)methyl]but-3-yn-1-amine?
The InChIKey is CKGDLAODOHKWRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3/c1-3-5-6-12-8-11-9-13-10-14(11)7-4-2/h1,9-10,12H,4-8H2,2H3.
What are the key properties of N-[(3-propylimidazol-4-yl)methyl]but-3-yn-1-amine?
N-[(3-propylimidazol-4-yl)methyl]but-3-yn-1-amine has a molecular weight of 191.28 g/mol, XLogP of 1.41, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-propylimidazol-4-yl)methyl]but-3-yn-1-amine is sourced from PubChem (CID 66130391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).