3-tert-butyl-N-[2-(1H-imidazol-5-yl)ethyl]aniline

C15H21N3 — CID 46222046

IUPAC3-tert-butyl-N-[2-(1H-imidazol-5-yl)ethyl]aniline
SMILESCC(C)(C)c1cccc(NCCc2cnc[nH]2)c1
InChIInChI=1S/C15H21N3/c1-15(2,3)12-5-4-6-13(9-12)17-8-7-14-10-16-11-18-14/h4-6,9-11,17H,7-8H2,1-3H3,(H,16,18)
InChIKeyLRIVTYQQFCXAFC-UHFFFAOYSA-N
MW243.35 g/mol
LogP3.36
Rot. Bonds4

About 3-tert-butyl-N-[2-(1H-imidazol-5-yl)ethyl]aniline

3-tert-butyl-N-[2-(1H-imidazol-5-yl)ethyl]aniline (PubChem CID 46222046) has the molecular formula C15H21N3 and a molecular weight of 243.35 g/mol. Its IUPAC name is 3-tert-butyl-N-[2-(1H-imidazol-5-yl)ethyl]aniline.

Molecular Properties

Compound Name3-tert-butyl-N-[2-(1H-imidazol-5-yl)ethyl]aniline
PubChem CID46222046
Molecular FormulaC15H21N3
Molecular Weight243.35 g/mol
Exact Mass243.17
IUPAC Name3-tert-butyl-N-[2-(1H-imidazol-5-yl)ethyl]aniline
SMILESCC(C)(C)c1cccc(NCCc2cnc[nH]2)c1
InChIInChI=1S/C15H21N3/c1-15(2,3)12-5-4-6-13(9-12)17-8-7-14-10-16-11-18-14/h4-6,9-11,17H,7-8H2,1-3H3,(H,16,18)
InChIKeyLRIVTYQQFCXAFC-UHFFFAOYSA-N
XLogP3.36
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-[2-(1H-imidazol-5-yl)ethyl]aniline?
The IUPAC name of 3-tert-butyl-N-[2-(1H-imidazol-5-yl)ethyl]aniline (CID 46222046) is 3-tert-butyl-N-[2-(1H-imidazol-5-yl)ethyl]aniline.
What is the SMILES notation for 3-tert-butyl-N-[2-(1H-imidazol-5-yl)ethyl]aniline?
The canonical SMILES for 3-tert-butyl-N-[2-(1H-imidazol-5-yl)ethyl]aniline is CC(C)(C)c1cccc(NCCc2cnc[nH]2)c1.
What is the InChIKey of 3-tert-butyl-N-[2-(1H-imidazol-5-yl)ethyl]aniline?
The InChIKey is LRIVTYQQFCXAFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3/c1-15(2,3)12-5-4-6-13(9-12)17-8-7-14-10-16-11-18-14/h4-6,9-11,17H,7-8H2,1-3H3,(H,16,18).
What are the key properties of 3-tert-butyl-N-[2-(1H-imidazol-5-yl)ethyl]aniline?
3-tert-butyl-N-[2-(1H-imidazol-5-yl)ethyl]aniline has a molecular weight of 243.35 g/mol, XLogP of 3.36, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-N-[2-(1H-imidazol-5-yl)ethyl]aniline is sourced from PubChem (CID 46222046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).