2-bromo-4,6-dimethyl-N-[(1-propylpyrazol-4-yl)methyl]aniline

C15H20BrN3 — CID 103571597

IUPAC2-bromo-4,6-dimethyl-N-[(1-propylpyrazol-4-yl)methyl]aniline
SMILESCCCn1cc(CNc2c(C)cc(C)cc2Br)cn1
InChIInChI=1S/C15H20BrN3/c1-4-5-19-10-13(9-18-19)8-17-15-12(3)6-11(2)7-14(15)16/h6-7,9-10,17H,4-5,8H2,1-3H3
InChIKeyMVBVXCLLUWKSMI-UHFFFAOYSA-N
MW322.25 g/mol
LogP4.28
Rot. Bonds5

About 2-bromo-4,6-dimethyl-N-[(1-propylpyrazol-4-yl)methyl]aniline

2-bromo-4,6-dimethyl-N-[(1-propylpyrazol-4-yl)methyl]aniline (PubChem CID 103571597) has the molecular formula C15H20BrN3 and a molecular weight of 322.25 g/mol. Its IUPAC name is 2-bromo-4,6-dimethyl-N-[(1-propylpyrazol-4-yl)methyl]aniline.

Molecular Properties

Compound Name2-bromo-4,6-dimethyl-N-[(1-propylpyrazol-4-yl)methyl]aniline
PubChem CID103571597
Molecular FormulaC15H20BrN3
Molecular Weight322.25 g/mol
Exact Mass321.08
IUPAC Name2-bromo-4,6-dimethyl-N-[(1-propylpyrazol-4-yl)methyl]aniline
SMILESCCCn1cc(CNc2c(C)cc(C)cc2Br)cn1
InChIInChI=1S/C15H20BrN3/c1-4-5-19-10-13(9-18-19)8-17-15-12(3)6-11(2)7-14(15)16/h6-7,9-10,17H,4-5,8H2,1-3H3
InChIKeyMVBVXCLLUWKSMI-UHFFFAOYSA-N
XLogP4.28
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.25
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-bromo-4-methylphenyl)-3-(1-ethyl-1H-pyrazol-4-yl)acrylamide
CID 1224522
1-(4-bromo-2-methylphenyl)-1H-pyrazole
CID 75422432
7-bromo-2-methyl-2H-indazole
CID 21094580
5-Bromo-1,7-dimethyl-1H-indazole
CID 37819125
5-bromo-2,7-dimethyl-2H-indazole
CID 44119469
[(3-bromophenyl)methyl][(1-methyl-1H-pyrazol-5-yl)methyl]amine
CID 60762714
4-Methyl-1-(2,4,6-trimethylphenyl)pyrazole
CID 62797187
(1R)-1-(4-bromophenyl)-N-[2-(1-methylpyrazol-4-yl)ethyl]ethanamine
CID 113350412
4-[2-(4-Bromopyrazol-1-yl)-1,1,1-trifluoropropan-2-yl]-2,6-dimethylaniline
CID 58397340
4-[[4-Bromo-3-(trifluoromethyl)pyrazol-1-yl]methyl]-2-methylaniline
CID 67300375
1-(4-bromo-2,6-dimethylphenyl)-4-(trifluoromethyl)-1H-pyrazole
CID 68156814
(3-Bromophenyl)-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methanamine
CID 70861809

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4,6-dimethyl-N-[(1-propylpyrazol-4-yl)methyl]aniline?
The IUPAC name of 2-bromo-4,6-dimethyl-N-[(1-propylpyrazol-4-yl)methyl]aniline (CID 103571597) is 2-bromo-4,6-dimethyl-N-[(1-propylpyrazol-4-yl)methyl]aniline.
What is the SMILES notation for 2-bromo-4,6-dimethyl-N-[(1-propylpyrazol-4-yl)methyl]aniline?
The canonical SMILES for 2-bromo-4,6-dimethyl-N-[(1-propylpyrazol-4-yl)methyl]aniline is CCCn1cc(CNc2c(C)cc(C)cc2Br)cn1.
What is the InChIKey of 2-bromo-4,6-dimethyl-N-[(1-propylpyrazol-4-yl)methyl]aniline?
The InChIKey is MVBVXCLLUWKSMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN3/c1-4-5-19-10-13(9-18-19)8-17-15-12(3)6-11(2)7-14(15)16/h6-7,9-10,17H,4-5,8H2,1-3H3.
What are the key properties of 2-bromo-4,6-dimethyl-N-[(1-propylpyrazol-4-yl)methyl]aniline?
2-bromo-4,6-dimethyl-N-[(1-propylpyrazol-4-yl)methyl]aniline has a molecular weight of 322.25 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4,6-dimethyl-N-[(1-propylpyrazol-4-yl)methyl]aniline is sourced from PubChem (CID 103571597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).