N-tert-butyl-2-[(2-thiophen-2-ylimidazol-1-yl)methyl]prop-2-en-1-amine

C15H21N3S — CID 103072252

IUPACN-tert-butyl-2-[(2-thiophen-2-ylimidazol-1-yl)methyl]prop-2-en-1-amine
SMILESC=C(CNC(C)(C)C)Cn1ccnc1-c1cccs1
InChIInChI=1S/C15H21N3S/c1-12(10-17-15(2,3)4)11-18-8-7-16-14(18)13-6-5-9-19-13/h5-9,17H,1,10-11H2,2-4H3
InChIKeyUCMMHSJQRFSHQC-UHFFFAOYSA-N
MW275.42 g/mol
LogP3.56
Rot. Bonds5

About N-tert-butyl-2-[(2-thiophen-2-ylimidazol-1-yl)methyl]prop-2-en-1-amine

N-tert-butyl-2-[(2-thiophen-2-ylimidazol-1-yl)methyl]prop-2-en-1-amine (PubChem CID 103072252) has the molecular formula C15H21N3S and a molecular weight of 275.42 g/mol. Its IUPAC name is N-tert-butyl-2-[(2-thiophen-2-ylimidazol-1-yl)methyl]prop-2-en-1-amine.

Molecular Properties

Compound NameN-tert-butyl-2-[(2-thiophen-2-ylimidazol-1-yl)methyl]prop-2-en-1-amine
PubChem CID103072252
Molecular FormulaC15H21N3S
Molecular Weight275.42 g/mol
Exact Mass275.15
IUPAC NameN-tert-butyl-2-[(2-thiophen-2-ylimidazol-1-yl)methyl]prop-2-en-1-amine
SMILESC=C(CNC(C)(C)C)Cn1ccnc1-c1cccs1
InChIInChI=1S/C15H21N3S/c1-12(10-17-15(2,3)4)11-18-8-7-16-14(18)13-6-5-9-19-13/h5-9,17H,1,10-11H2,2-4H3
InChIKeyUCMMHSJQRFSHQC-UHFFFAOYSA-N
XLogP3.56
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.42
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[(2-thiophen-2-ylimidazol-1-yl)methyl]prop-2-en-1-amine?
The IUPAC name of N-tert-butyl-2-[(2-thiophen-2-ylimidazol-1-yl)methyl]prop-2-en-1-amine (CID 103072252) is N-tert-butyl-2-[(2-thiophen-2-ylimidazol-1-yl)methyl]prop-2-en-1-amine.
What is the SMILES notation for N-tert-butyl-2-[(2-thiophen-2-ylimidazol-1-yl)methyl]prop-2-en-1-amine?
The canonical SMILES for N-tert-butyl-2-[(2-thiophen-2-ylimidazol-1-yl)methyl]prop-2-en-1-amine is C=C(CNC(C)(C)C)Cn1ccnc1-c1cccs1.
What is the InChIKey of N-tert-butyl-2-[(2-thiophen-2-ylimidazol-1-yl)methyl]prop-2-en-1-amine?
The InChIKey is UCMMHSJQRFSHQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3S/c1-12(10-17-15(2,3)4)11-18-8-7-16-14(18)13-6-5-9-19-13/h5-9,17H,1,10-11H2,2-4H3.
What are the key properties of N-tert-butyl-2-[(2-thiophen-2-ylimidazol-1-yl)methyl]prop-2-en-1-amine?
N-tert-butyl-2-[(2-thiophen-2-ylimidazol-1-yl)methyl]prop-2-en-1-amine has a molecular weight of 275.42 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[(2-thiophen-2-ylimidazol-1-yl)methyl]prop-2-en-1-amine is sourced from PubChem (CID 103072252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).