(1S)-1-(3-bromophenyl)-N-[(2,5-dimethylpyrazol-3-yl)methyl]ethanamine

C14H18BrN3 — CID 81376018

IUPAC(1S)-1-(3-bromophenyl)-N-[(2,5-dimethylpyrazol-3-yl)methyl]ethanamine
SMILESCc1cc(CN[C@@H](C)c2cccc(Br)c2)n(C)n1
InChIInChI=1S/C14H18BrN3/c1-10-7-14(18(3)17-10)9-16-11(2)12-5-4-6-13(15)8-12/h4-8,11,16H,9H2,1-3H3/t11-/m0/s1
InChIKeyCSNCKTYHCOFRAE-NSHDSACASA-N
MW308.22 g/mol
LogP3.34
Rot. Bonds4

About (1S)-1-(3-bromophenyl)-N-[(2,5-dimethylpyrazol-3-yl)methyl]ethanamine

(1S)-1-(3-bromophenyl)-N-[(2,5-dimethylpyrazol-3-yl)methyl]ethanamine (PubChem CID 81376018) has the molecular formula C14H18BrN3 and a molecular weight of 308.22 g/mol. Its IUPAC name is (1S)-1-(3-bromophenyl)-N-[(2,5-dimethylpyrazol-3-yl)methyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-(3-bromophenyl)-N-[(2,5-dimethylpyrazol-3-yl)methyl]ethanamine
PubChem CID81376018
Molecular FormulaC14H18BrN3
Molecular Weight308.22 g/mol
Exact Mass307.07
IUPAC Name(1S)-1-(3-bromophenyl)-N-[(2,5-dimethylpyrazol-3-yl)methyl]ethanamine
SMILESCc1cc(CN[C@@H](C)c2cccc(Br)c2)n(C)n1
InChIInChI=1S/C14H18BrN3/c1-10-7-14(18(3)17-10)9-16-11(2)12-5-4-6-13(15)8-12/h4-8,11,16H,9H2,1-3H3/t11-/m0/s1
InChIKeyCSNCKTYHCOFRAE-NSHDSACASA-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

(1R)-N-[(2,5-dimethylpyrazol-3-yl)methyl]-1-phenylethanamine
CID 79025656
1-(3-bromophenyl)-N-[(2-methylpyrazol-3-yl)methyl]ethanamine
CID 43673323
(1S)-N-[(2,5-dimethylpyrazol-3-yl)methyl]-1-pyridin-4-ylethanamine
CID 81410726
(1R)-1-(2-bromophenyl)-N-[(2,5-dimethylpyrazol-3-yl)methyl]ethanamine
CID 81383825
(1R)-1-(3-bromophenyl)-N-[(1-methylpyrazol-3-yl)methyl]ethanamine
CID 82865696
(1R)-N-[(2,5-dimethylpyrazol-3-yl)methyl]-1-thiophen-2-ylethanamine
CID 81408199
(1S)-1-(3-bromophenyl)-N-[(1-propylpyrrol-2-yl)methyl]ethanamine
CID 81382188
(1S)-1-(3-bromophenyl)-N-[(1-methyltriazol-4-yl)methyl]ethanamine
CID 81381613
(1R)-1-(3-bromophenyl)-N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]ethanamine
CID 83090492
(1R)-1-(3-bromophenyl)-N-[(2-methylphenyl)methyl]ethanamine
CID 81371674
1-(3-bromophenyl)-N-(pyrimidin-5-ylmethyl)ethanamine
CID 62758584
N-[1-(3-bromophenyl)ethyl]-3-methylbutan-1-amine
CID 43193038

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3-bromophenyl)-N-[(2,5-dimethylpyrazol-3-yl)methyl]ethanamine?
The IUPAC name of (1S)-1-(3-bromophenyl)-N-[(2,5-dimethylpyrazol-3-yl)methyl]ethanamine (CID 81376018) is (1S)-1-(3-bromophenyl)-N-[(2,5-dimethylpyrazol-3-yl)methyl]ethanamine.
What is the SMILES notation for (1S)-1-(3-bromophenyl)-N-[(2,5-dimethylpyrazol-3-yl)methyl]ethanamine?
The canonical SMILES for (1S)-1-(3-bromophenyl)-N-[(2,5-dimethylpyrazol-3-yl)methyl]ethanamine is Cc1cc(CN[C@@H](C)c2cccc(Br)c2)n(C)n1.
What is the InChIKey of (1S)-1-(3-bromophenyl)-N-[(2,5-dimethylpyrazol-3-yl)methyl]ethanamine?
The InChIKey is CSNCKTYHCOFRAE-NSHDSACASA-N. The full InChI is InChI=1S/C14H18BrN3/c1-10-7-14(18(3)17-10)9-16-11(2)12-5-4-6-13(15)8-12/h4-8,11,16H,9H2,1-3H3/t11-/m0/s1.
What are the key properties of (1S)-1-(3-bromophenyl)-N-[(2,5-dimethylpyrazol-3-yl)methyl]ethanamine?
(1S)-1-(3-bromophenyl)-N-[(2,5-dimethylpyrazol-3-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-(3-bromophenyl)-N-[(2,5-dimethylpyrazol-3-yl)methyl]ethanamine is sourced from PubChem (CID 81376018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).