(1R)-1-(4-bromophenyl)-N-[(1-butan-2-ylpyrazol-3-yl)methyl]ethanamine

C16H22BrN3 — CID 81359149

IUPAC(1R)-1-(4-bromophenyl)-N-[(1-butan-2-ylpyrazol-3-yl)methyl]ethanamine
SMILESCCC(C)n1ccc(CN[C@H](C)c2ccc(Br)cc2)n1
InChIInChI=1S/C16H22BrN3/c1-4-12(2)20-10-9-16(19-20)11-18-13(3)14-5-7-15(17)8-6-14/h5-10,12-13,18H,4,11H2,1-3H3/t12?,13-/m1/s1
InChIKeyJWACJCWKGHMLHB-ZGTCLIOFSA-N
MW336.28 g/mol
LogP4.47
Rot. Bonds6

About (1R)-1-(4-bromophenyl)-N-[(1-butan-2-ylpyrazol-3-yl)methyl]ethanamine

(1R)-1-(4-bromophenyl)-N-[(1-butan-2-ylpyrazol-3-yl)methyl]ethanamine (PubChem CID 81359149) has the molecular formula C16H22BrN3 and a molecular weight of 336.28 g/mol. Its IUPAC name is (1R)-1-(4-bromophenyl)-N-[(1-butan-2-ylpyrazol-3-yl)methyl]ethanamine.

Molecular Properties

Compound Name(1R)-1-(4-bromophenyl)-N-[(1-butan-2-ylpyrazol-3-yl)methyl]ethanamine
PubChem CID81359149
Molecular FormulaC16H22BrN3
Molecular Weight336.28 g/mol
Exact Mass335.10
IUPAC Name(1R)-1-(4-bromophenyl)-N-[(1-butan-2-ylpyrazol-3-yl)methyl]ethanamine
SMILESCCC(C)n1ccc(CN[C@H](C)c2ccc(Br)cc2)n1
InChIInChI=1S/C16H22BrN3/c1-4-12(2)20-10-9-16(19-20)11-18-13(3)14-5-7-15(17)8-6-14/h5-10,12-13,18H,4,11H2,1-3H3/t12?,13-/m1/s1
InChIKeyJWACJCWKGHMLHB-ZGTCLIOFSA-N
XLogP4.47
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.28
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1-butan-2-ylpyrazol-3-yl)methyl]-1-(4-chlorophenyl)ethanamine
CID 64799716
(1S)-1-(4-methylphenyl)-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]ethanamine
CID 81349612
3-[3-bromo-2-(4-bromophenyl)propyl]-1-butan-2-ylpyrazole
CID 79434464
4-bromo-N-[(1-butan-2-ylpyrazol-3-yl)methyl]butan-2-amine
CID 83188395
(1S)-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]-1-phenylethanamine
CID 79001167
N-[(1-butan-2-ylpyrazol-3-yl)methyl]-1-chlorobutan-2-amine
CID 65026559
3-[(4-bromophenoxy)methyl]-1-butan-2-ylpyrazole
CID 64801510
4-bromo-N-[(1-butan-2-ylpyrazol-3-yl)methyl]-2-chloroaniline
CID 64799684
4-bromo-N-[(1-butan-2-ylpyrazol-3-yl)methyl]-2-ethylaniline
CID 81292942
N-[(1-butan-2-ylpyrazol-3-yl)methyl]-2-methylpropan-1-amine
CID 64801963
methyl 2-[(1-butan-2-ylpyrazol-3-yl)methylamino]propanoate
CID 64800871
4-bromo-2-[(1-butan-2-ylpyrazol-3-yl)methylamino]benzonitrile
CID 107797835

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(4-bromophenyl)-N-[(1-butan-2-ylpyrazol-3-yl)methyl]ethanamine?
The IUPAC name of (1R)-1-(4-bromophenyl)-N-[(1-butan-2-ylpyrazol-3-yl)methyl]ethanamine (CID 81359149) is (1R)-1-(4-bromophenyl)-N-[(1-butan-2-ylpyrazol-3-yl)methyl]ethanamine.
What is the SMILES notation for (1R)-1-(4-bromophenyl)-N-[(1-butan-2-ylpyrazol-3-yl)methyl]ethanamine?
The canonical SMILES for (1R)-1-(4-bromophenyl)-N-[(1-butan-2-ylpyrazol-3-yl)methyl]ethanamine is CCC(C)n1ccc(CN[C@H](C)c2ccc(Br)cc2)n1.
What is the InChIKey of (1R)-1-(4-bromophenyl)-N-[(1-butan-2-ylpyrazol-3-yl)methyl]ethanamine?
The InChIKey is JWACJCWKGHMLHB-ZGTCLIOFSA-N. The full InChI is InChI=1S/C16H22BrN3/c1-4-12(2)20-10-9-16(19-20)11-18-13(3)14-5-7-15(17)8-6-14/h5-10,12-13,18H,4,11H2,1-3H3/t12?,13-/m1/s1.
What are the key properties of (1R)-1-(4-bromophenyl)-N-[(1-butan-2-ylpyrazol-3-yl)methyl]ethanamine?
(1R)-1-(4-bromophenyl)-N-[(1-butan-2-ylpyrazol-3-yl)methyl]ethanamine has a molecular weight of 336.28 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(4-bromophenyl)-N-[(1-butan-2-ylpyrazol-3-yl)methyl]ethanamine is sourced from PubChem (CID 81359149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).