N-[2-(benzotriazol-1-yl)ethyl]-3-bromoaniline

C14H13BrN4 — CID 55087988

IUPACN-[2-(benzotriazol-1-yl)ethyl]-3-bromoaniline
SMILESBrc1cccc(NCCn2nnc3ccccc32)c1
InChIInChI=1S/C14H13BrN4/c15-11-4-3-5-12(10-11)16-8-9-19-14-7-2-1-6-13(14)17-18-19/h1-7,10,16H,8-9H2
InChIKeyZIDPKZOBNTZQAZ-UHFFFAOYSA-N
MW317.19 g/mol
LogP3.31
Rot. Bonds4

About N-[2-(benzotriazol-1-yl)ethyl]-3-bromoaniline

N-[2-(benzotriazol-1-yl)ethyl]-3-bromoaniline (PubChem CID 55087988) has the molecular formula C14H13BrN4 and a molecular weight of 317.19 g/mol. Its IUPAC name is N-[2-(benzotriazol-1-yl)ethyl]-3-bromoaniline.

Molecular Properties

Compound NameN-[2-(benzotriazol-1-yl)ethyl]-3-bromoaniline
PubChem CID55087988
Molecular FormulaC14H13BrN4
Molecular Weight317.19 g/mol
Exact Mass316.03
IUPAC NameN-[2-(benzotriazol-1-yl)ethyl]-3-bromoaniline
SMILESBrc1cccc(NCCn2nnc3ccccc32)c1
InChIInChI=1S/C14H13BrN4/c15-11-4-3-5-12(10-11)16-8-9-19-14-7-2-1-6-13(14)17-18-19/h1-7,10,16H,8-9H2
InChIKeyZIDPKZOBNTZQAZ-UHFFFAOYSA-N
XLogP3.31
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.19
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(benzotriazol-1-yl)ethyl]-4-fluoroaniline
CID 55087842
3-bromo-N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]aniline
CID 62564004
N-(benzotriazol-1-ylmethyl)pyrimidin-2-amine
CID 3696751
3-bromo-N-(4,4,4-trifluorobutyl)aniline
CID 115513477
2-N,6-N-bis(benzotriazol-1-ylmethyl)pyridine-2,6-diamine
CID 1240078
1-(3-bromophenyl)-3-[2-[5-(diethylsulfamoyl)benzotriazol-1-yl]ethyl]urea
CID 53110953
3-(benzotriazol-1-yl)propane-1,1-diol
CID 66686231
1-(2-methylsulfanylethyl)benzotriazole
CID 131018915
3-bromo-N-[(1-ethylbenzimidazol-2-yl)methyl]aniline
CID 61020848
N-[2-(benzotriazol-1-yl)ethyl]pentan-2-amine
CID 55087940
N-[2-(benzotriazol-1-yl)ethyl]-4-methylpentan-1-amine
CID 62563554
N-(3-bromophenyl)-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 2695518

Frequently Asked Questions

What is the IUPAC name of N-[2-(benzotriazol-1-yl)ethyl]-3-bromoaniline?
The IUPAC name of N-[2-(benzotriazol-1-yl)ethyl]-3-bromoaniline (CID 55087988) is N-[2-(benzotriazol-1-yl)ethyl]-3-bromoaniline.
What is the SMILES notation for N-[2-(benzotriazol-1-yl)ethyl]-3-bromoaniline?
The canonical SMILES for N-[2-(benzotriazol-1-yl)ethyl]-3-bromoaniline is Brc1cccc(NCCn2nnc3ccccc32)c1.
What is the InChIKey of N-[2-(benzotriazol-1-yl)ethyl]-3-bromoaniline?
The InChIKey is ZIDPKZOBNTZQAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN4/c15-11-4-3-5-12(10-11)16-8-9-19-14-7-2-1-6-13(14)17-18-19/h1-7,10,16H,8-9H2.
What are the key properties of N-[2-(benzotriazol-1-yl)ethyl]-3-bromoaniline?
N-[2-(benzotriazol-1-yl)ethyl]-3-bromoaniline has a molecular weight of 317.19 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(benzotriazol-1-yl)ethyl]-3-bromoaniline is sourced from PubChem (CID 55087988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).