1-(4-bromophenyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]propan-2-amine

C16H22BrN3 — CID 43695533

IUPAC1-(4-bromophenyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]propan-2-amine
SMILESCc1nn(C)c(C)c1CNC(C)Cc1ccc(Br)cc1
InChIInChI=1S/C16H22BrN3/c1-11(9-14-5-7-15(17)8-6-14)18-10-16-12(2)19-20(4)13(16)3/h5-8,11,18H,9-10H2,1-4H3
InChIKeyVFATXHGDEKXUJQ-UHFFFAOYSA-N
MW336.28 g/mol
LogP3.52
Rot. Bonds5

About 1-(4-bromophenyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]propan-2-amine

1-(4-bromophenyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]propan-2-amine (PubChem CID 43695533) has the molecular formula C16H22BrN3 and a molecular weight of 336.28 g/mol. Its IUPAC name is 1-(4-bromophenyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]propan-2-amine.

Molecular Properties

Compound Name1-(4-bromophenyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]propan-2-amine
PubChem CID43695533
Molecular FormulaC16H22BrN3
Molecular Weight336.28 g/mol
Exact Mass335.10
IUPAC Name1-(4-bromophenyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]propan-2-amine
SMILESCc1nn(C)c(C)c1CNC(C)Cc1ccc(Br)cc1
InChIInChI=1S/C16H22BrN3/c1-11(9-14-5-7-15(17)8-6-14)18-10-16-12(2)19-20(4)13(16)3/h5-8,11,18H,9-10H2,1-4H3
InChIKeyVFATXHGDEKXUJQ-UHFFFAOYSA-N
XLogP3.52
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.28
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-bromophenyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]ethanamine
CID 60663985
1-(4-bromophenyl)-3-(1,3,5-trimethylpyrazol-4-yl)propan-2-amine
CID 105089319
1-(4-bromophenyl)-4-(1,3,5-trimethylpyrazol-4-yl)butan-2-amine
CID 105089316
1-(4-bromophenyl)-4-(1,3,5-trimethylpyrazol-4-yl)butan-2-ol
CID 105077459
1-methoxy-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]propan-2-amine
CID 43180580
2-(4-bromophenyl)-N-ethyl-1-(1,3,5-trimethylpyrazol-4-yl)ethanamine
CID 105088920
4-(3-methylphenyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]butan-2-amine
CID 79230814
3-methyl-2-[(1,3,5-trimethylpyrazol-4-yl)methylamino]butan-1-ol
CID 79254884
N-[(4-bromophenyl)methyl]-1,3,5-trimethylpyrazol-4-amine
CID 28664301
1-(4-bromo-3-methylphenyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine
CID 79174504
1-(4-bromophenyl)-N-[(1-propylimidazol-2-yl)methyl]propan-2-amine
CID 62956131
N-[(4-bromophenyl)methyl]-1-(4-fluorophenyl)propan-2-amine
CID 60956706

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]propan-2-amine?
The IUPAC name of 1-(4-bromophenyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]propan-2-amine (CID 43695533) is 1-(4-bromophenyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]propan-2-amine.
What is the SMILES notation for 1-(4-bromophenyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]propan-2-amine?
The canonical SMILES for 1-(4-bromophenyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]propan-2-amine is Cc1nn(C)c(C)c1CNC(C)Cc1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]propan-2-amine?
The InChIKey is VFATXHGDEKXUJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN3/c1-11(9-14-5-7-15(17)8-6-14)18-10-16-12(2)19-20(4)13(16)3/h5-8,11,18H,9-10H2,1-4H3.
What are the key properties of 1-(4-bromophenyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]propan-2-amine?
1-(4-bromophenyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]propan-2-amine has a molecular weight of 336.28 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]propan-2-amine is sourced from PubChem (CID 43695533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).