(1S)-1-(4-bromophenyl)-N-[2-(4-methylpyrazol-1-yl)ethyl]ethanamine

C14H18BrN3 — CID 97073564

IUPAC(1S)-1-(4-bromophenyl)-N-[2-(4-methylpyrazol-1-yl)ethyl]ethanamine
SMILESCc1cnn(CCN[C@@H](C)c2ccc(Br)cc2)c1
InChIInChI=1S/C14H18BrN3/c1-11-9-17-18(10-11)8-7-16-12(2)13-3-5-14(15)6-4-13/h3-6,9-10,12,16H,7-8H2,1-2H3/t12-/m0/s1
InChIKeyIJLOGWKCNOJAAN-LBPRGKRZSA-N
MW308.22 g/mol
LogP3.30
Rot. Bonds5

About (1S)-1-(4-bromophenyl)-N-[2-(4-methylpyrazol-1-yl)ethyl]ethanamine

(1S)-1-(4-bromophenyl)-N-[2-(4-methylpyrazol-1-yl)ethyl]ethanamine (PubChem CID 97073564) has the molecular formula C14H18BrN3 and a molecular weight of 308.22 g/mol. Its IUPAC name is (1S)-1-(4-bromophenyl)-N-[2-(4-methylpyrazol-1-yl)ethyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-(4-bromophenyl)-N-[2-(4-methylpyrazol-1-yl)ethyl]ethanamine
PubChem CID97073564
Molecular FormulaC14H18BrN3
Molecular Weight308.22 g/mol
Exact Mass307.07
IUPAC Name(1S)-1-(4-bromophenyl)-N-[2-(4-methylpyrazol-1-yl)ethyl]ethanamine
SMILESCc1cnn(CCN[C@@H](C)c2ccc(Br)cc2)c1
InChIInChI=1S/C14H18BrN3/c1-11-9-17-18(10-11)8-7-16-12(2)13-3-5-14(15)6-4-13/h3-6,9-10,12,16H,7-8H2,1-2H3/t12-/m0/s1
InChIKeyIJLOGWKCNOJAAN-LBPRGKRZSA-N
XLogP3.30
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.22
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-bromothiophen-2-yl)-N-[2-(4-methylpyrazol-1-yl)ethyl]ethanamine
CID 107167550
2-[4-[[1-(4-bromophenyl)ethylamino]methyl]pyrazol-1-yl]ethanol
CID 64830577
1-(1-methylcyclopropyl)-N-[2-(4-methylpyrazol-1-yl)ethyl]ethanamine
CID 115867879
N-[2-(4-methylpyrazol-1-yl)ethyl]-1-(1,3-thiazol-4-yl)ethanamine
CID 115879479
1-(2,5-dimethylfuran-3-yl)-N-[2-(4-methylpyrazol-1-yl)ethyl]ethanamine
CID 113429021
4-[2-(4-methylpyrazol-1-yl)ethylamino]pentan-1-ol
CID 115972661
N-[1-[1-[2-(4-bromophenoxy)ethyl]pyrazol-4-yl]ethyl]propan-1-amine
CID 62732152
N-tert-butyl-2-[2-(4-methylpyrazol-1-yl)ethylamino]propanamide
CID 113232712
(2S)-N-[2-(4-methylpyrazol-1-yl)ethyl]-4-phenylbutan-2-amine
CID 95607721
1-(2,4-dimethoxyphenyl)-N-[2-(4-methylpyrazol-1-yl)ethyl]ethanamine
CID 103871912
N-[(1R)-1-(4-bromophenyl)ethyl]-3-pyrrolidin-1-ylpropan-1-amine
CID 28657866
2-[2-(4-methylpyrazol-1-yl)ethylamino]-N-propan-2-ylpropanamide
CID 113232733

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-bromophenyl)-N-[2-(4-methylpyrazol-1-yl)ethyl]ethanamine?
The IUPAC name of (1S)-1-(4-bromophenyl)-N-[2-(4-methylpyrazol-1-yl)ethyl]ethanamine (CID 97073564) is (1S)-1-(4-bromophenyl)-N-[2-(4-methylpyrazol-1-yl)ethyl]ethanamine.
What is the SMILES notation for (1S)-1-(4-bromophenyl)-N-[2-(4-methylpyrazol-1-yl)ethyl]ethanamine?
The canonical SMILES for (1S)-1-(4-bromophenyl)-N-[2-(4-methylpyrazol-1-yl)ethyl]ethanamine is Cc1cnn(CCN[C@@H](C)c2ccc(Br)cc2)c1.
What is the InChIKey of (1S)-1-(4-bromophenyl)-N-[2-(4-methylpyrazol-1-yl)ethyl]ethanamine?
The InChIKey is IJLOGWKCNOJAAN-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H18BrN3/c1-11-9-17-18(10-11)8-7-16-12(2)13-3-5-14(15)6-4-13/h3-6,9-10,12,16H,7-8H2,1-2H3/t12-/m0/s1.
What are the key properties of (1S)-1-(4-bromophenyl)-N-[2-(4-methylpyrazol-1-yl)ethyl]ethanamine?
(1S)-1-(4-bromophenyl)-N-[2-(4-methylpyrazol-1-yl)ethyl]ethanamine has a molecular weight of 308.22 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(4-bromophenyl)-N-[2-(4-methylpyrazol-1-yl)ethyl]ethanamine is sourced from PubChem (CID 97073564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).