(1S)-1-(2-bromophenyl)-N-[1-(2-methylpyrazol-3-yl)ethyl]ethanamine

C14H18BrN3 — CID 106757965

IUPAC(1S)-1-(2-bromophenyl)-N-[1-(2-methylpyrazol-3-yl)ethyl]ethanamine
SMILESCC(N[C@@H](C)c1ccccc1Br)c1ccnn1C
InChIInChI=1S/C14H18BrN3/c1-10(12-6-4-5-7-13(12)15)17-11(2)14-8-9-16-18(14)3/h4-11,17H,1-3H3/t10-,11?/m0/s1
InChIKeyZMMVZNTZBCITSE-VUWPPUDQSA-N
MW308.22 g/mol
LogP3.59
Rot. Bonds4

About (1S)-1-(2-bromophenyl)-N-[1-(2-methylpyrazol-3-yl)ethyl]ethanamine

(1S)-1-(2-bromophenyl)-N-[1-(2-methylpyrazol-3-yl)ethyl]ethanamine (PubChem CID 106757965) has the molecular formula C14H18BrN3 and a molecular weight of 308.22 g/mol. Its IUPAC name is (1S)-1-(2-bromophenyl)-N-[1-(2-methylpyrazol-3-yl)ethyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-(2-bromophenyl)-N-[1-(2-methylpyrazol-3-yl)ethyl]ethanamine
PubChem CID106757965
Molecular FormulaC14H18BrN3
Molecular Weight308.22 g/mol
Exact Mass307.07
IUPAC Name(1S)-1-(2-bromophenyl)-N-[1-(2-methylpyrazol-3-yl)ethyl]ethanamine
SMILESCC(N[C@@H](C)c1ccccc1Br)c1ccnn1C
InChIInChI=1S/C14H18BrN3/c1-10(12-6-4-5-7-13(12)15)17-11(2)14-8-9-16-18(14)3/h4-11,17H,1-3H3/t10-,11?/m0/s1
InChIKeyZMMVZNTZBCITSE-VUWPPUDQSA-N
XLogP3.59
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.22
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-bromophenyl)-N-[1-(2-methylpyrazol-3-yl)ethyl]ethanamine
CID 106757140
N-[1-(2-methylpyrazol-3-yl)ethyl]-1-(2-propan-2-yloxyphenyl)ethanamine
CID 106757421
1-(2-bromophenyl)-N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]ethanamine
CID 43751951
N-[(1R)-1-(furan-2-yl)ethyl]-1-(2-methylpyrazol-3-yl)ethanamine
CID 106757976
N-[1-(2-methylpyrazol-3-yl)ethyl]-1-pyridin-4-ylethanamine
CID 106756922
N-[(1S)-1-(2-bromophenyl)ethyl]-1-(2-methylphenyl)ethanamine
CID 81382927
N-[(1R)-1-(2-bromophenyl)ethyl]-1-(2-methylphenyl)ethanamine
CID 81378592
(1S)-N-[1-(2-methylpyrazol-3-yl)ethyl]-1-pyridin-3-ylethanamine
CID 106757978
(1R)-N-[1-(2-bromophenyl)ethyl]-1-(2-fluorophenyl)ethanamine
CID 81379784
(1S)-1-(2-bromophenyl)-N-[1-(3-methylpyrazin-2-yl)ethyl]ethanamine
CID 102613113
N-[1-(2-bromophenyl)ethyl]-3-methylbutan-2-amine
CID 43131330
N-benzyl-1-(2-methylpyrazol-3-yl)ethanamine
CID 106756794

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2-bromophenyl)-N-[1-(2-methylpyrazol-3-yl)ethyl]ethanamine?
The IUPAC name of (1S)-1-(2-bromophenyl)-N-[1-(2-methylpyrazol-3-yl)ethyl]ethanamine (CID 106757965) is (1S)-1-(2-bromophenyl)-N-[1-(2-methylpyrazol-3-yl)ethyl]ethanamine.
What is the SMILES notation for (1S)-1-(2-bromophenyl)-N-[1-(2-methylpyrazol-3-yl)ethyl]ethanamine?
The canonical SMILES for (1S)-1-(2-bromophenyl)-N-[1-(2-methylpyrazol-3-yl)ethyl]ethanamine is CC(N[C@@H](C)c1ccccc1Br)c1ccnn1C.
What is the InChIKey of (1S)-1-(2-bromophenyl)-N-[1-(2-methylpyrazol-3-yl)ethyl]ethanamine?
The InChIKey is ZMMVZNTZBCITSE-VUWPPUDQSA-N. The full InChI is InChI=1S/C14H18BrN3/c1-10(12-6-4-5-7-13(12)15)17-11(2)14-8-9-16-18(14)3/h4-11,17H,1-3H3/t10-,11?/m0/s1.
What are the key properties of (1S)-1-(2-bromophenyl)-N-[1-(2-methylpyrazol-3-yl)ethyl]ethanamine?
(1S)-1-(2-bromophenyl)-N-[1-(2-methylpyrazol-3-yl)ethyl]ethanamine has a molecular weight of 308.22 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(2-bromophenyl)-N-[1-(2-methylpyrazol-3-yl)ethyl]ethanamine is sourced from PubChem (CID 106757965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).