3-bromo-N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]aniline

C13H16BrN3 — CID 65192307

IUPAC3-bromo-N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]aniline
SMILESCc1nn(C)cc1C(C)Nc1cccc(Br)c1
InChIInChI=1S/C13H16BrN3/c1-9(13-8-17(3)16-10(13)2)15-12-6-4-5-11(14)7-12/h4-9,15H,1-3H3
InChIKeyRXTZLNFICIWXRM-UHFFFAOYSA-N
MW294.20 g/mol
LogP3.66
Rot. Bonds3

About 3-bromo-N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]aniline

3-bromo-N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]aniline (PubChem CID 65192307) has the molecular formula C13H16BrN3 and a molecular weight of 294.20 g/mol. Its IUPAC name is 3-bromo-N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]aniline.

Molecular Properties

Compound Name3-bromo-N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]aniline
PubChem CID65192307
Molecular FormulaC13H16BrN3
Molecular Weight294.20 g/mol
Exact Mass293.05
IUPAC Name3-bromo-N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]aniline
SMILESCc1nn(C)cc1C(C)Nc1cccc(Br)c1
InChIInChI=1S/C13H16BrN3/c1-9(13-8-17(3)16-10(13)2)15-12-6-4-5-11(14)7-12/h4-9,15H,1-3H3
InChIKeyRXTZLNFICIWXRM-UHFFFAOYSA-N
XLogP3.66
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.20
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[1-(1,3-dimethylpyrazol-4-yl)ethylamino]phenol
CID 65191851
methyl 3-[1-(1,3-dimethylpyrazol-4-yl)ethylamino]benzoate
CID 65191652
N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-3,5-dimethylaniline
CID 65192459
3-butan-2-yloxy-N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]aniline
CID 65197181
N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-4-methylaniline
CID 65191898
3-bromo-N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]benzamide
CID 19466971
4-bromo-N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-2-(trifluoromethyl)aniline
CID 65197070
4-[1-(1,3-dimethylpyrazol-4-yl)ethylamino]phenol
CID 65197115
N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-4-iodoaniline
CID 65192267
2-chloro-4-[1-(1,3-dimethylpyrazol-4-yl)ethylamino]phenol
CID 107678355
N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-1-methylpyrazol-4-amine
CID 65192064
N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-1-benzothiophen-5-amine
CID 65192021

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]aniline?
The IUPAC name of 3-bromo-N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]aniline (CID 65192307) is 3-bromo-N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]aniline.
What is the SMILES notation for 3-bromo-N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]aniline?
The canonical SMILES for 3-bromo-N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]aniline is Cc1nn(C)cc1C(C)Nc1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]aniline?
The InChIKey is RXTZLNFICIWXRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3/c1-9(13-8-17(3)16-10(13)2)15-12-6-4-5-11(14)7-12/h4-9,15H,1-3H3.
What are the key properties of 3-bromo-N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]aniline?
3-bromo-N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]aniline has a molecular weight of 294.20 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]aniline is sourced from PubChem (CID 65192307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).