(2S)-N-[(1R)-1-(3-bromophenyl)ethyl]-4-pyrazol-1-ylbutan-2-amine

C15H20BrN3 — CID 97341577

IUPAC(2S)-N-[(1R)-1-(3-bromophenyl)ethyl]-4-pyrazol-1-ylbutan-2-amine
SMILESC[C@@H](CCn1cccn1)N[C@H](C)c1cccc(Br)c1
InChIInChI=1S/C15H20BrN3/c1-12(7-10-19-9-4-8-17-19)18-13(2)14-5-3-6-15(16)11-14/h3-6,8-9,11-13,18H,7,10H2,1-2H3/t12-,13+/m0/s1
InChIKeyKAOMJMHNIJXKMG-QWHCGFSZSA-N
MW322.25 g/mol
LogP3.78
Rot. Bonds6

About (2S)-N-[(1R)-1-(3-bromophenyl)ethyl]-4-pyrazol-1-ylbutan-2-amine

(2S)-N-[(1R)-1-(3-bromophenyl)ethyl]-4-pyrazol-1-ylbutan-2-amine (PubChem CID 97341577) has the molecular formula C15H20BrN3 and a molecular weight of 322.25 g/mol. Its IUPAC name is (2S)-N-[(1R)-1-(3-bromophenyl)ethyl]-4-pyrazol-1-ylbutan-2-amine.

Molecular Properties

Compound Name(2S)-N-[(1R)-1-(3-bromophenyl)ethyl]-4-pyrazol-1-ylbutan-2-amine
PubChem CID97341577
Molecular FormulaC15H20BrN3
Molecular Weight322.25 g/mol
Exact Mass321.08
IUPAC Name(2S)-N-[(1R)-1-(3-bromophenyl)ethyl]-4-pyrazol-1-ylbutan-2-amine
SMILESC[C@@H](CCn1cccn1)N[C@H](C)c1cccc(Br)c1
InChIInChI=1S/C15H20BrN3/c1-12(7-10-19-9-4-8-17-19)18-13(2)14-5-3-6-15(16)11-14/h3-6,8-9,11-13,18H,7,10H2,1-2H3/t12-,13+/m0/s1
InChIKeyKAOMJMHNIJXKMG-QWHCGFSZSA-N
XLogP3.78
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.25
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1R)-1-(3-bromophenyl)ethyl]-5-methylhexan-2-amine
CID 81371675
N-[1-(3-bromophenyl)ethyl]octan-2-amine
CID 43673255
N-[1-(3-bromophenyl)ethyl]hexan-3-amine
CID 63477251
N-[(1R)-1-(3-bromophenyl)ethyl]heptan-3-amine
CID 81382746
(2S)-2-(4-pyrazol-1-ylbutan-2-ylamino)propan-1-ol
CID 103952125
N-[(1R)-1-(3-bromophenyl)ethyl]-4-(furan-2-yl)butan-2-amine
CID 81382381
N-[(1S)-1-(3-bromophenyl)ethyl]-4-(furan-2-yl)butan-2-amine
CID 81381164
(2R)-2-(3-bromophenyl)-2-[methyl(2-pyrazol-1-ylethyl)amino]ethanol
CID 97331169
(2S)-2-[1-(3-bromophenyl)ethylamino]butan-1-ol
CID 104980716
(2R)-2-[[(1S)-1-(3-bromophenyl)ethyl]amino]butan-1-ol
CID 28723457
N-[1-(3-bromophenyl)ethyl]-1-piperidin-1-ylpropan-2-amine
CID 43749141
1-(3-bromophenyl)-N-[(2-methylpyrazol-3-yl)methyl]ethanamine
CID 43673323

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1R)-1-(3-bromophenyl)ethyl]-4-pyrazol-1-ylbutan-2-amine?
The IUPAC name of (2S)-N-[(1R)-1-(3-bromophenyl)ethyl]-4-pyrazol-1-ylbutan-2-amine (CID 97341577) is (2S)-N-[(1R)-1-(3-bromophenyl)ethyl]-4-pyrazol-1-ylbutan-2-amine.
What is the SMILES notation for (2S)-N-[(1R)-1-(3-bromophenyl)ethyl]-4-pyrazol-1-ylbutan-2-amine?
The canonical SMILES for (2S)-N-[(1R)-1-(3-bromophenyl)ethyl]-4-pyrazol-1-ylbutan-2-amine is C[C@@H](CCn1cccn1)N[C@H](C)c1cccc(Br)c1.
What is the InChIKey of (2S)-N-[(1R)-1-(3-bromophenyl)ethyl]-4-pyrazol-1-ylbutan-2-amine?
The InChIKey is KAOMJMHNIJXKMG-QWHCGFSZSA-N. The full InChI is InChI=1S/C15H20BrN3/c1-12(7-10-19-9-4-8-17-19)18-13(2)14-5-3-6-15(16)11-14/h3-6,8-9,11-13,18H,7,10H2,1-2H3/t12-,13+/m0/s1.
What are the key properties of (2S)-N-[(1R)-1-(3-bromophenyl)ethyl]-4-pyrazol-1-ylbutan-2-amine?
(2S)-N-[(1R)-1-(3-bromophenyl)ethyl]-4-pyrazol-1-ylbutan-2-amine has a molecular weight of 322.25 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1R)-1-(3-bromophenyl)ethyl]-4-pyrazol-1-ylbutan-2-amine is sourced from PubChem (CID 97341577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).