1-[2-(benzotriazol-1-yl)-5-bromophenyl]-N-ethylethanamine

C16H17BrN4 — CID 82953722

IUPAC1-[2-(benzotriazol-1-yl)-5-bromophenyl]-N-ethylethanamine
SMILESCCNC(C)c1cc(Br)ccc1-n1nnc2ccccc21
InChIInChI=1S/C16H17BrN4/c1-3-18-11(2)13-10-12(17)8-9-15(13)21-16-7-5-4-6-14(16)19-20-21/h4-11,18H,3H2,1-2H3
InChIKeyGTCIRGNOTTXSKA-UHFFFAOYSA-N
MW345.24 g/mol
LogP3.85
Rot. Bonds4

About 1-[2-(benzotriazol-1-yl)-5-bromophenyl]-N-ethylethanamine

1-[2-(benzotriazol-1-yl)-5-bromophenyl]-N-ethylethanamine (PubChem CID 82953722) has the molecular formula C16H17BrN4 and a molecular weight of 345.24 g/mol. Its IUPAC name is 1-[2-(benzotriazol-1-yl)-5-bromophenyl]-N-ethylethanamine.

Molecular Properties

Compound Name1-[2-(benzotriazol-1-yl)-5-bromophenyl]-N-ethylethanamine
PubChem CID82953722
Molecular FormulaC16H17BrN4
Molecular Weight345.24 g/mol
Exact Mass344.06
IUPAC Name1-[2-(benzotriazol-1-yl)-5-bromophenyl]-N-ethylethanamine
SMILESCCNC(C)c1cc(Br)ccc1-n1nnc2ccccc21
InChIInChI=1S/C16H17BrN4/c1-3-18-11(2)13-10-12(17)8-9-15(13)21-16-7-5-4-6-14(16)19-20-21/h4-11,18H,3H2,1-2H3
InChIKeyGTCIRGNOTTXSKA-UHFFFAOYSA-N
XLogP3.85
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.24
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[5-bromo-2-(bromomethyl)phenyl]benzotriazole
CID 107085795
2-(benzotriazol-1-yl)-5-bromobenzenecarbothioamide
CID 114892143
1-(4-bromo-2-indazol-1-ylphenyl)-N-ethylethanamine
CID 82954893
1-[2-(bromomethyl)-4-methylphenyl]benzotriazole
CID 114054750
1-[5-bromo-2-(3-methylpyrazol-1-yl)phenyl]-N-ethylethanamine
CID 82968056
1-[5-bromo-2-(4-methylpiperazin-1-yl)phenyl]-N-ethylethanamine
CID 82972475
(1S)-1-[2-(benzotriazol-1-yl)phenyl]ethanamine
CID 29082017
1-[1-(5-bromo-2-fluorophenyl)-5-methyltriazol-4-yl]-N-ethylethanamine
CID 43671415
1-[5-bromo-2-(4-chloro-3-methylpyrazol-1-yl)phenyl]-N-ethylethanamine
CID 82968629
1-(5-bromo-2-indazol-1-ylphenyl)-N-methylethanamine
CID 82968624
1-[5-bromo-2-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-N-ethylethanamine
CID 82971422
1-[5-bromo-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]phenyl]-N-ethylethanamine
CID 104959026

Frequently Asked Questions

What is the IUPAC name of 1-[2-(benzotriazol-1-yl)-5-bromophenyl]-N-ethylethanamine?
The IUPAC name of 1-[2-(benzotriazol-1-yl)-5-bromophenyl]-N-ethylethanamine (CID 82953722) is 1-[2-(benzotriazol-1-yl)-5-bromophenyl]-N-ethylethanamine.
What is the SMILES notation for 1-[2-(benzotriazol-1-yl)-5-bromophenyl]-N-ethylethanamine?
The canonical SMILES for 1-[2-(benzotriazol-1-yl)-5-bromophenyl]-N-ethylethanamine is CCNC(C)c1cc(Br)ccc1-n1nnc2ccccc21.
What is the InChIKey of 1-[2-(benzotriazol-1-yl)-5-bromophenyl]-N-ethylethanamine?
The InChIKey is GTCIRGNOTTXSKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN4/c1-3-18-11(2)13-10-12(17)8-9-15(13)21-16-7-5-4-6-14(16)19-20-21/h4-11,18H,3H2,1-2H3.
What are the key properties of 1-[2-(benzotriazol-1-yl)-5-bromophenyl]-N-ethylethanamine?
1-[2-(benzotriazol-1-yl)-5-bromophenyl]-N-ethylethanamine has a molecular weight of 345.24 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(benzotriazol-1-yl)-5-bromophenyl]-N-ethylethanamine is sourced from PubChem (CID 82953722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).