(1S)-1-(4-bromophenyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]ethanamine

C14H18BrN3 — CID 83088989

IUPAC(1S)-1-(4-bromophenyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]ethanamine
SMILESCc1nn(C)cc1CN[C@@H](C)c1ccc(Br)cc1
InChIInChI=1S/C14H18BrN3/c1-10(12-4-6-14(15)7-5-12)16-8-13-9-18(3)17-11(13)2/h4-7,9-10,16H,8H2,1-3H3/t10-/m0/s1
InChIKeyVZVUBNGBKUPWPQ-JTQLQIEISA-N
MW308.22 g/mol
LogP3.34
Rot. Bonds4

About (1S)-1-(4-bromophenyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]ethanamine

(1S)-1-(4-bromophenyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]ethanamine (PubChem CID 83088989) has the molecular formula C14H18BrN3 and a molecular weight of 308.22 g/mol. Its IUPAC name is (1S)-1-(4-bromophenyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-(4-bromophenyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]ethanamine
PubChem CID83088989
Molecular FormulaC14H18BrN3
Molecular Weight308.22 g/mol
Exact Mass307.07
IUPAC Name(1S)-1-(4-bromophenyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]ethanamine
SMILESCc1nn(C)cc1CN[C@@H](C)c1ccc(Br)cc1
InChIInChI=1S/C14H18BrN3/c1-10(12-4-6-14(15)7-5-12)16-8-13-9-18(3)17-11(13)2/h4-7,9-10,16H,8H2,1-3H3/t10-/m0/s1
InChIKeyVZVUBNGBKUPWPQ-JTQLQIEISA-N
XLogP3.34
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 ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[1-[(1,3-dimethylpyrazol-4-yl)methylamino]ethyl]phenol
CID 112668646
N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(4-nitrophenyl)ethanamine
CID 115989337
1-(5-bromo-2-fluorophenyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]ethanamine
CID 112668618
(1R)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(3-methylphenyl)ethanamine
CID 83089241
(1R)-1-(4-methylphenyl)-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]ethanamine
CID 81350265
(1S)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(3-fluorophenyl)ethanamine
CID 83089484
N-[1-(4-bromophenyl)ethyl]-1,3-dimethylpyrazol-4-amine
CID 104952489
(1S)-N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-1-(4-bromophenyl)ethanamine
CID 81359014
1-(4-bromophenyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]ethanamine
CID 60663985
(1S)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(2-methylphenyl)ethanamine
CID 83088818
(1R)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(3-methoxyphenyl)ethanamine
CID 83088565
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1-(4-methylphenyl)ethanamine
CID 112549296

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-bromophenyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]ethanamine?
The IUPAC name of (1S)-1-(4-bromophenyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]ethanamine (CID 83088989) is (1S)-1-(4-bromophenyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]ethanamine.
What is the SMILES notation for (1S)-1-(4-bromophenyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]ethanamine?
The canonical SMILES for (1S)-1-(4-bromophenyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]ethanamine is Cc1nn(C)cc1CN[C@@H](C)c1ccc(Br)cc1.
What is the InChIKey of (1S)-1-(4-bromophenyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]ethanamine?
The InChIKey is VZVUBNGBKUPWPQ-JTQLQIEISA-N. The full InChI is InChI=1S/C14H18BrN3/c1-10(12-4-6-14(15)7-5-12)16-8-13-9-18(3)17-11(13)2/h4-7,9-10,16H,8H2,1-3H3/t10-/m0/s1.
What are the key properties of (1S)-1-(4-bromophenyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]ethanamine?
(1S)-1-(4-bromophenyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]ethanamine has a molecular weight of 308.22 g/mol, XLogP of 3.34, 4 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-[(1,3-dimethylpyrazol-4-yl)methyl]ethanamine is sourced from PubChem (CID 83088989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).