(1S)-1-[2-(benzotriazol-1-yl)phenyl]ethanamine

C14H14N4 — CID 29082017

IUPAC(1S)-1-[2-(benzotriazol-1-yl)phenyl]ethanamine
SMILESC[C@H](N)c1ccccc1-n1nnc2ccccc21
InChIInChI=1S/C14H14N4/c1-10(15)11-6-2-4-8-13(11)18-14-9-5-3-7-12(14)16-17-18/h2-10H,15H2,1H3/t10-/m0/s1
InChIKeyIZUCXMHLRXPUOM-JTQLQIEISA-N
MW238.29 g/mol
LogP2.44
Rot. Bonds2

About (1S)-1-[2-(benzotriazol-1-yl)phenyl]ethanamine

(1S)-1-[2-(benzotriazol-1-yl)phenyl]ethanamine (PubChem CID 29082017) has the molecular formula C14H14N4 and a molecular weight of 238.29 g/mol. Its IUPAC name is (1S)-1-[2-(benzotriazol-1-yl)phenyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-[2-(benzotriazol-1-yl)phenyl]ethanamine
PubChem CID29082017
Molecular FormulaC14H14N4
Molecular Weight238.29 g/mol
Exact Mass238.12
IUPAC Name(1S)-1-[2-(benzotriazol-1-yl)phenyl]ethanamine
SMILESC[C@H](N)c1ccccc1-n1nnc2ccccc21
InChIInChI=1S/C14H14N4/c1-10(15)11-6-2-4-8-13(11)18-14-9-5-3-7-12(14)16-17-18/h2-10H,15H2,1H3/t10-/m0/s1
InChIKeyIZUCXMHLRXPUOM-JTQLQIEISA-N
XLogP2.44
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[2-(benzotriazol-1-yl)phenyl]ethanamine?
The IUPAC name of (1S)-1-[2-(benzotriazol-1-yl)phenyl]ethanamine (CID 29082017) is (1S)-1-[2-(benzotriazol-1-yl)phenyl]ethanamine.
What is the SMILES notation for (1S)-1-[2-(benzotriazol-1-yl)phenyl]ethanamine?
The canonical SMILES for (1S)-1-[2-(benzotriazol-1-yl)phenyl]ethanamine is C[C@H](N)c1ccccc1-n1nnc2ccccc21.
What is the InChIKey of (1S)-1-[2-(benzotriazol-1-yl)phenyl]ethanamine?
The InChIKey is IZUCXMHLRXPUOM-JTQLQIEISA-N. The full InChI is InChI=1S/C14H14N4/c1-10(15)11-6-2-4-8-13(11)18-14-9-5-3-7-12(14)16-17-18/h2-10H,15H2,1H3/t10-/m0/s1.
What are the key properties of (1S)-1-[2-(benzotriazol-1-yl)phenyl]ethanamine?
(1S)-1-[2-(benzotriazol-1-yl)phenyl]ethanamine has a molecular weight of 238.29 g/mol, XLogP of 2.44, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[2-(benzotriazol-1-yl)phenyl]ethanamine is sourced from PubChem (CID 29082017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).