tert-butyl N-[3-(1H-imidazol-2-ylmethylamino)phenyl]carbamate

C15H20N4O2 — CID 107239900

IUPACtert-butyl N-[3-(1H-imidazol-2-ylmethylamino)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cccc(NCc2ncc[nH]2)c1
InChIInChI=1S/C15H20N4O2/c1-15(2,3)21-14(20)19-12-6-4-5-11(9-12)18-10-13-16-7-8-17-13/h4-9,18H,10H2,1-3H3,(H,16,17)(H,19,20)
InChIKeyUHZVTTPJYWSCRY-UHFFFAOYSA-N
MW288.35 g/mol
LogP3.37
Rot. Bonds4

About tert-butyl N-[3-(1H-imidazol-2-ylmethylamino)phenyl]carbamate

tert-butyl N-[3-(1H-imidazol-2-ylmethylamino)phenyl]carbamate (PubChem CID 107239900) has the molecular formula C15H20N4O2 and a molecular weight of 288.35 g/mol. Its IUPAC name is tert-butyl N-[3-(1H-imidazol-2-ylmethylamino)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(1H-imidazol-2-ylmethylamino)phenyl]carbamate
PubChem CID107239900
Molecular FormulaC15H20N4O2
Molecular Weight288.35 g/mol
Exact Mass288.16
IUPAC Nametert-butyl N-[3-(1H-imidazol-2-ylmethylamino)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cccc(NCc2ncc[nH]2)c1
InChIInChI=1S/C15H20N4O2/c1-15(2,3)21-14(20)19-12-6-4-5-11(9-12)18-10-13-16-7-8-17-13/h4-9,18H,10H2,1-3H3,(H,16,17)(H,19,20)
InChIKeyUHZVTTPJYWSCRY-UHFFFAOYSA-N
XLogP3.37
TPSA79.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(1H-imidazol-2-ylmethylamino)phenyl]carbamate?
The IUPAC name of tert-butyl N-[3-(1H-imidazol-2-ylmethylamino)phenyl]carbamate (CID 107239900) is tert-butyl N-[3-(1H-imidazol-2-ylmethylamino)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(1H-imidazol-2-ylmethylamino)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(1H-imidazol-2-ylmethylamino)phenyl]carbamate is CC(C)(C)OC(=O)Nc1cccc(NCc2ncc[nH]2)c1.
What is the InChIKey of tert-butyl N-[3-(1H-imidazol-2-ylmethylamino)phenyl]carbamate?
The InChIKey is UHZVTTPJYWSCRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O2/c1-15(2,3)21-14(20)19-12-6-4-5-11(9-12)18-10-13-16-7-8-17-13/h4-9,18H,10H2,1-3H3,(H,16,17)(H,19,20).
What are the key properties of tert-butyl N-[3-(1H-imidazol-2-ylmethylamino)phenyl]carbamate?
tert-butyl N-[3-(1H-imidazol-2-ylmethylamino)phenyl]carbamate has a molecular weight of 288.35 g/mol, XLogP of 3.37, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(1H-imidazol-2-ylmethylamino)phenyl]carbamate is sourced from PubChem (CID 107239900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).