4-bromo-N-[2-[5-(2,2-dimethylpropyl)-1H-1,2,4-triazol-3-yl]ethyl]aniline

C15H21BrN4 — CID 53264403

IUPAC4-bromo-N-[2-[5-(2,2-dimethylpropyl)-1H-1,2,4-triazol-3-yl]ethyl]aniline
SMILESCC(C)(C)Cc1nc(CCNc2ccc(Br)cc2)n[nH]1
InChIInChI=1S/C15H21BrN4/c1-15(2,3)10-14-18-13(19-20-14)8-9-17-12-6-4-11(16)5-7-12/h4-7,17H,8-10H2,1-3H3,(H,18,19,20)
InChIKeyXPSMJQPEAQSNFA-UHFFFAOYSA-N
MW337.27 g/mol
LogP3.81
Rot. Bonds5

About 4-bromo-N-[2-[5-(2,2-dimethylpropyl)-1H-1,2,4-triazol-3-yl]ethyl]aniline

4-bromo-N-[2-[5-(2,2-dimethylpropyl)-1H-1,2,4-triazol-3-yl]ethyl]aniline (PubChem CID 53264403) has the molecular formula C15H21BrN4 and a molecular weight of 337.27 g/mol. Its IUPAC name is 4-bromo-N-[2-[5-(2,2-dimethylpropyl)-1H-1,2,4-triazol-3-yl]ethyl]aniline.

Molecular Properties

Compound Name4-bromo-N-[2-[5-(2,2-dimethylpropyl)-1H-1,2,4-triazol-3-yl]ethyl]aniline
PubChem CID53264403
Molecular FormulaC15H21BrN4
Molecular Weight337.27 g/mol
Exact Mass336.09
IUPAC Name4-bromo-N-[2-[5-(2,2-dimethylpropyl)-1H-1,2,4-triazol-3-yl]ethyl]aniline
SMILESCC(C)(C)Cc1nc(CCNc2ccc(Br)cc2)n[nH]1
InChIInChI=1S/C15H21BrN4/c1-15(2,3)10-14-18-13(19-20-14)8-9-17-12-6-4-11(16)5-7-12/h4-7,17H,8-10H2,1-3H3,(H,18,19,20)
InChIKeyXPSMJQPEAQSNFA-UHFFFAOYSA-N
XLogP3.81
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.27
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-[5-(2,2-dimethylpropyl)-1H-1,2,4-triazol-3-yl]ethyl]-4-methylaniline
CID 53264442
3-bromo-N-[2-[5-(2,2-dimethylpropyl)-1H-1,2,4-triazol-3-yl]ethyl]aniline
CID 53264387
N-[2-(3-ethyl-1H-1,2,4-triazol-5-yl)ethyl]-4-fluoroaniline
CID 53264336
4-[5-[2-(4-bromoanilino)ethyl]-1H-1,2,4-triazol-3-yl]aniline
CID 53264408
3-butyl-5-(2,2-dimethylpropyl)-1H-1,2,4-triazole
CID 19976200
ethyl 2-[3-[2-(4-chloroanilino)ethyl]-1H-1,2,4-triazol-5-yl]acetate
CID 53264362
4-bromo-N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]aniline
CID 82124919
4-bromo-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]aniline
CID 62069570
4-bromo-N-(2-methylsulfanylethyl)aniline
CID 62579741
[3-[2-(methylamino)ethyl]-1H-1,2,4-triazol-5-yl]methanol dichloride
CID 21230618
N-[2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)ethyl]-4-methylaniline
CID 53264447
1-(3-ethyl-1H-1,2,4-triazol-5-yl)-2-methylpropan-2-amine
CID 64672682

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-[5-(2,2-dimethylpropyl)-1H-1,2,4-triazol-3-yl]ethyl]aniline?
The IUPAC name of 4-bromo-N-[2-[5-(2,2-dimethylpropyl)-1H-1,2,4-triazol-3-yl]ethyl]aniline (CID 53264403) is 4-bromo-N-[2-[5-(2,2-dimethylpropyl)-1H-1,2,4-triazol-3-yl]ethyl]aniline.
What is the SMILES notation for 4-bromo-N-[2-[5-(2,2-dimethylpropyl)-1H-1,2,4-triazol-3-yl]ethyl]aniline?
The canonical SMILES for 4-bromo-N-[2-[5-(2,2-dimethylpropyl)-1H-1,2,4-triazol-3-yl]ethyl]aniline is CC(C)(C)Cc1nc(CCNc2ccc(Br)cc2)n[nH]1.
What is the InChIKey of 4-bromo-N-[2-[5-(2,2-dimethylpropyl)-1H-1,2,4-triazol-3-yl]ethyl]aniline?
The InChIKey is XPSMJQPEAQSNFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN4/c1-15(2,3)10-14-18-13(19-20-14)8-9-17-12-6-4-11(16)5-7-12/h4-7,17H,8-10H2,1-3H3,(H,18,19,20).
What are the key properties of 4-bromo-N-[2-[5-(2,2-dimethylpropyl)-1H-1,2,4-triazol-3-yl]ethyl]aniline?
4-bromo-N-[2-[5-(2,2-dimethylpropyl)-1H-1,2,4-triazol-3-yl]ethyl]aniline has a molecular weight of 337.27 g/mol, XLogP of 3.81, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2-[5-(2,2-dimethylpropyl)-1H-1,2,4-triazol-3-yl]ethyl]aniline is sourced from PubChem (CID 53264403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).