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

C15H21BrN4 — CID 53264387

IUPAC3-bromo-N-[2-[5-(2,2-dimethylpropyl)-1H-1,2,4-triazol-3-yl]ethyl]aniline
SMILESCC(C)(C)Cc1nc(CCNc2cccc(Br)c2)n[nH]1
InChIInChI=1S/C15H21BrN4/c1-15(2,3)10-14-18-13(19-20-14)7-8-17-12-6-4-5-11(16)9-12/h4-6,9,17H,7-8,10H2,1-3H3,(H,18,19,20)
InChIKeyMPQQAJRQORMMLF-UHFFFAOYSA-N
MW337.27 g/mol
LogP3.81
Rot. Bonds5

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

3-bromo-N-[2-[5-(2,2-dimethylpropyl)-1H-1,2,4-triazol-3-yl]ethyl]aniline (PubChem CID 53264387) has the molecular formula C15H21BrN4 and a molecular weight of 337.27 g/mol. Its IUPAC name is 3-bromo-N-[2-[5-(2,2-dimethylpropyl)-1H-1,2,4-triazol-3-yl]ethyl]aniline.

Molecular Properties

Compound Name3-bromo-N-[2-[5-(2,2-dimethylpropyl)-1H-1,2,4-triazol-3-yl]ethyl]aniline
PubChem CID53264387
Molecular FormulaC15H21BrN4
Molecular Weight337.27 g/mol
Exact Mass336.09
IUPAC Name3-bromo-N-[2-[5-(2,2-dimethylpropyl)-1H-1,2,4-triazol-3-yl]ethyl]aniline
SMILESCC(C)(C)Cc1nc(CCNc2cccc(Br)c2)n[nH]1
InChIInChI=1S/C15H21BrN4/c1-15(2,3)10-14-18-13(19-20-14)7-8-17-12-6-4-5-11(16)9-12/h4-6,9,17H,7-8,10H2,1-3H3,(H,18,19,20)
InChIKeyMPQQAJRQORMMLF-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

4-bromo-N-[2-[5-(2,2-dimethylpropyl)-1H-1,2,4-triazol-3-yl]ethyl]aniline
CID 53264403
N-[2-[5-(2,2-dimethylpropyl)-1H-1,2,4-triazol-3-yl]ethyl]-4-methylaniline
CID 53264442
3-fluoro-N-[2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)ethyl]aniline
CID 53264398
3-bromo-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]aniline
CID 62580858
ethyl 2-[3-[2-(3-methoxyanilino)ethyl]-1H-1,2,4-triazol-5-yl]acetate
CID 53264437
N-[2-(3-ethyl-1H-1,2,4-triazol-5-yl)ethyl]-4-fluoroaniline
CID 53264336
3-chloro-N-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]aniline
CID 61277734
3-bromo-N-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pentyl]aniline
CID 166977158
3-bromo-N-octylaniline
CID 43129310
3-bromo-N-(4,4,4-trifluorobutyl)aniline
CID 115513477
N-(3-bromophenyl)-N'-(4-fluorophenyl)-N'-methylethane-1,2-diamine
CID 63504087
N-[2-(3-bromophenyl)ethyl]-4-fluoroaniline
CID 76852078

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-[5-(2,2-dimethylpropyl)-1H-1,2,4-triazol-3-yl]ethyl]aniline?
The IUPAC name of 3-bromo-N-[2-[5-(2,2-dimethylpropyl)-1H-1,2,4-triazol-3-yl]ethyl]aniline (CID 53264387) is 3-bromo-N-[2-[5-(2,2-dimethylpropyl)-1H-1,2,4-triazol-3-yl]ethyl]aniline.
What is the SMILES notation for 3-bromo-N-[2-[5-(2,2-dimethylpropyl)-1H-1,2,4-triazol-3-yl]ethyl]aniline?
The canonical SMILES for 3-bromo-N-[2-[5-(2,2-dimethylpropyl)-1H-1,2,4-triazol-3-yl]ethyl]aniline is CC(C)(C)Cc1nc(CCNc2cccc(Br)c2)n[nH]1.
What is the InChIKey of 3-bromo-N-[2-[5-(2,2-dimethylpropyl)-1H-1,2,4-triazol-3-yl]ethyl]aniline?
The InChIKey is MPQQAJRQORMMLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN4/c1-15(2,3)10-14-18-13(19-20-14)7-8-17-12-6-4-5-11(16)9-12/h4-6,9,17H,7-8,10H2,1-3H3,(H,18,19,20).
What are the key properties of 3-bromo-N-[2-[5-(2,2-dimethylpropyl)-1H-1,2,4-triazol-3-yl]ethyl]aniline?
3-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 3-bromo-N-[2-[5-(2,2-dimethylpropyl)-1H-1,2,4-triazol-3-yl]ethyl]aniline is sourced from PubChem (CID 53264387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).