2-[2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methoxy]ethyl]aniline

C14H18BrN3O — CID 102902429

IUPAC2-[2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methoxy]ethyl]aniline
SMILESCc1nn(C)c(COCCc2ccccc2N)c1Br
InChIInChI=1S/C14H18BrN3O/c1-10-14(15)13(18(2)17-10)9-19-8-7-11-5-3-4-6-12(11)16/h3-6H,7-9,16H2,1-2H3
InChIKeyNKWXSAGZQBXNFE-UHFFFAOYSA-N
MW324.22 g/mol
LogP2.83
Rot. Bonds5

About 2-[2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methoxy]ethyl]aniline

2-[2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methoxy]ethyl]aniline (PubChem CID 102902429) has the molecular formula C14H18BrN3O and a molecular weight of 324.22 g/mol. Its IUPAC name is 2-[2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methoxy]ethyl]aniline.

Molecular Properties

Compound Name2-[2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methoxy]ethyl]aniline
PubChem CID102902429
Molecular FormulaC14H18BrN3O
Molecular Weight324.22 g/mol
Exact Mass323.06
IUPAC Name2-[2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methoxy]ethyl]aniline
SMILESCc1nn(C)c(COCCc2ccccc2N)c1Br
InChIInChI=1S/C14H18BrN3O/c1-10-14(15)13(18(2)17-10)9-19-8-7-11-5-3-4-6-12(11)16/h3-6H,7-9,16H2,1-2H3
InChIKeyNKWXSAGZQBXNFE-UHFFFAOYSA-N
XLogP2.83
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.22
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-bromo-5-(3,3-dimethylbutoxymethyl)-1,3-dimethylpyrazole
CID 66225828
5-[(4-bromo-1,3-dimethylpyrazol-5-yl)methoxy]-2-methylaniline
CID 114252449
2-(2-ethoxyethyl)aniline
CID 14619442
2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methoxy]-N'-hydroxybenzenecarboximidamide
CID 77103654
4-bromo-3-[(4-bromo-1,3-dimethylpyrazol-5-yl)methoxy]aniline
CID 103008965
N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-2-(2-methylphenyl)ethanamine
CID 79749615
1-(4-bromo-1,3-dimethylpyrazol-5-yl)-4-(2-methylphenyl)butan-2-ol
CID 105108296
2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(1-methylindazol-3-yl)ethanone
CID 103124833
2-[2-(2-fluoroethoxy)ethyl]aniline
CID 102902179
5-[(4-bromo-1,3-dimethylpyrazol-5-yl)methoxy]quinoline
CID 103045463
(1R)-1-amino-3-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-phenylpropan-2-one
CID 104891130
4-bromo-5-[2-(chloromethyl)-3-(2-methylphenyl)propyl]-1,3-dimethylpyrazole
CID 66048595

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methoxy]ethyl]aniline?
The IUPAC name of 2-[2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methoxy]ethyl]aniline (CID 102902429) is 2-[2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methoxy]ethyl]aniline.
What is the SMILES notation for 2-[2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methoxy]ethyl]aniline?
The canonical SMILES for 2-[2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methoxy]ethyl]aniline is Cc1nn(C)c(COCCc2ccccc2N)c1Br.
What is the InChIKey of 2-[2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methoxy]ethyl]aniline?
The InChIKey is NKWXSAGZQBXNFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3O/c1-10-14(15)13(18(2)17-10)9-19-8-7-11-5-3-4-6-12(11)16/h3-6H,7-9,16H2,1-2H3.
What are the key properties of 2-[2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methoxy]ethyl]aniline?
2-[2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methoxy]ethyl]aniline has a molecular weight of 324.22 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methoxy]ethyl]aniline is sourced from PubChem (CID 102902429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).