(1R)-1-(3-bromophenyl)-N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]ethanamine

C17H24BrN3 — CID 83090492

IUPAC(1R)-1-(3-bromophenyl)-N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]ethanamine
SMILESC[C@@H](NCc1cn(C)nc1C(C)(C)C)c1cccc(Br)c1
InChIInChI=1S/C17H24BrN3/c1-12(13-7-6-8-15(18)9-13)19-10-14-11-21(5)20-16(14)17(2,3)4/h6-9,11-12,19H,10H2,1-5H3/t12-/m1/s1
InChIKeyJKQHDQBJQHYEMS-GFCCVEGCSA-N
MW350.30 g/mol
LogP4.33
Rot. Bonds4

About (1R)-1-(3-bromophenyl)-N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]ethanamine

(1R)-1-(3-bromophenyl)-N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]ethanamine (PubChem CID 83090492) has the molecular formula C17H24BrN3 and a molecular weight of 350.30 g/mol. Its IUPAC name is (1R)-1-(3-bromophenyl)-N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]ethanamine.

Molecular Properties

Compound Name(1R)-1-(3-bromophenyl)-N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]ethanamine
PubChem CID83090492
Molecular FormulaC17H24BrN3
Molecular Weight350.30 g/mol
Exact Mass349.12
IUPAC Name(1R)-1-(3-bromophenyl)-N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]ethanamine
SMILESC[C@@H](NCc1cn(C)nc1C(C)(C)C)c1cccc(Br)c1
InChIInChI=1S/C17H24BrN3/c1-12(13-7-6-8-15(18)9-13)19-10-14-11-21(5)20-16(14)17(2,3)4/h6-9,11-12,19H,10H2,1-5H3/t12-/m1/s1
InChIKeyJKQHDQBJQHYEMS-GFCCVEGCSA-N
XLogP4.33
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.30
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1R)-1-(2-bromophenyl)-N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]ethanamine
CID 83090499
1-(3-bromophenyl)-N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]methanamine
CID 83082889
(1R)-1-(3-bromophenyl)-N-[(1-methylpyrazol-3-yl)methyl]ethanamine
CID 82865696
(1S)-1-(3-bromophenyl)-N-[(1-methyltriazol-4-yl)methyl]ethanamine
CID 81381613
(1R)-N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-1-(2-methylphenyl)ethanamine
CID 83090494
(1R)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(3-methylphenyl)ethanamine
CID 83089241
(1R)-1-(3-methylphenyl)-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]ethanamine
CID 81363130
(1S)-1-(3-bromophenyl)-N-[(2,5-dimethylpyrazol-3-yl)methyl]ethanamine
CID 81376018
N-[1-(3-bromophenyl)ethyl]-2,2-dimethylpropan-1-amine
CID 61166809
(1R)-1-(3-bromophenyl)-N-[(2-methylphenyl)methyl]ethanamine
CID 81371674
(1S)-1-(3-bromophenyl)-N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]ethanamine
CID 104862921
1-(3-bromophenyl)-N-[(2-methylpyrazol-3-yl)methyl]ethanamine
CID 43673323

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(3-bromophenyl)-N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]ethanamine?
The IUPAC name of (1R)-1-(3-bromophenyl)-N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]ethanamine (CID 83090492) is (1R)-1-(3-bromophenyl)-N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]ethanamine.
What is the SMILES notation for (1R)-1-(3-bromophenyl)-N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]ethanamine?
The canonical SMILES for (1R)-1-(3-bromophenyl)-N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]ethanamine is C[C@@H](NCc1cn(C)nc1C(C)(C)C)c1cccc(Br)c1.
What is the InChIKey of (1R)-1-(3-bromophenyl)-N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]ethanamine?
The InChIKey is JKQHDQBJQHYEMS-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H24BrN3/c1-12(13-7-6-8-15(18)9-13)19-10-14-11-21(5)20-16(14)17(2,3)4/h6-9,11-12,19H,10H2,1-5H3/t12-/m1/s1.
What are the key properties of (1R)-1-(3-bromophenyl)-N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]ethanamine?
(1R)-1-(3-bromophenyl)-N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]ethanamine has a molecular weight of 350.30 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(3-bromophenyl)-N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]ethanamine is sourced from PubChem (CID 83090492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).