N-[(2-bromo-5-methylphenyl)-(1-methylpyrazol-3-yl)methyl]ethanamine

C14H18BrN3 — CID 103135736

IUPACN-[(2-bromo-5-methylphenyl)-(1-methylpyrazol-3-yl)methyl]ethanamine
SMILESCCNC(c1ccn(C)n1)c1cc(C)ccc1Br
InChIInChI=1S/C14H18BrN3/c1-4-16-14(13-7-8-18(3)17-13)11-9-10(2)5-6-12(11)15/h5-9,14,16H,4H2,1-3H3
InChIKeyOCIUSDOCLQHFNB-UHFFFAOYSA-N
MW308.22 g/mol
LogP3.19
Rot. Bonds4

About N-[(2-bromo-5-methylphenyl)-(1-methylpyrazol-3-yl)methyl]ethanamine

N-[(2-bromo-5-methylphenyl)-(1-methylpyrazol-3-yl)methyl]ethanamine (PubChem CID 103135736) has the molecular formula C14H18BrN3 and a molecular weight of 308.22 g/mol. Its IUPAC name is N-[(2-bromo-5-methylphenyl)-(1-methylpyrazol-3-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(2-bromo-5-methylphenyl)-(1-methylpyrazol-3-yl)methyl]ethanamine
PubChem CID103135736
Molecular FormulaC14H18BrN3
Molecular Weight308.22 g/mol
Exact Mass307.07
IUPAC NameN-[(2-bromo-5-methylphenyl)-(1-methylpyrazol-3-yl)methyl]ethanamine
SMILESCCNC(c1ccn(C)n1)c1cc(C)ccc1Br
InChIInChI=1S/C14H18BrN3/c1-4-16-14(13-7-8-18(3)17-13)11-9-10(2)5-6-12(11)15/h5-9,14,16H,4H2,1-3H3
InChIKeyOCIUSDOCLQHFNB-UHFFFAOYSA-N
XLogP3.19
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 ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2-bromo-5-fluorophenyl)-(1-methylpyrazol-3-yl)methyl]ethanamine
CID 103134953
(2-bromo-5-methylphenyl)-(1-methylpyrazol-3-yl)methanamine
CID 103135283
N-[(3-bromo-2-fluorophenyl)-(1-methylpyrazol-3-yl)methyl]ethanamine
CID 106645665
N-[(2-methylphenyl)-(1-methylpyrazol-3-yl)methyl]ethanamine
CID 65200482
N-[(2-bromo-5-methylphenyl)-(3-methyltriazol-4-yl)methyl]ethanamine
CID 105043552
N-[[4-bromo-2-(trifluoromethyl)phenyl]-(1-methylpyrazol-3-yl)methyl]ethanamine
CID 103130800
N-[(5-bromothiophen-3-yl)-(1-methylpyrazol-3-yl)methyl]ethanamine
CID 103135400
N-[(2-bromo-5-methylphenyl)-(3,5-dimethylphenyl)methyl]ethanamine
CID 115796785
N-[(3-bromo-2,6-difluorophenyl)-(1-methylpyrazol-3-yl)methyl]ethanamine
CID 106942577
N-[(1-methylpyrazol-3-yl)-(2-methyl-3-pyridinyl)methyl]ethanamine
CID 103135601
N-[(3-bromofuran-2-yl)-(1-methylpyrazol-3-yl)methyl]ethanamine
CID 65200330
N-[(2-bromo-5-methylphenyl)-(2,4,6-trimethylphenyl)methyl]ethanamine
CID 81110085

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-5-methylphenyl)-(1-methylpyrazol-3-yl)methyl]ethanamine?
The IUPAC name of N-[(2-bromo-5-methylphenyl)-(1-methylpyrazol-3-yl)methyl]ethanamine (CID 103135736) is N-[(2-bromo-5-methylphenyl)-(1-methylpyrazol-3-yl)methyl]ethanamine.
What is the SMILES notation for N-[(2-bromo-5-methylphenyl)-(1-methylpyrazol-3-yl)methyl]ethanamine?
The canonical SMILES for N-[(2-bromo-5-methylphenyl)-(1-methylpyrazol-3-yl)methyl]ethanamine is CCNC(c1ccn(C)n1)c1cc(C)ccc1Br.
What is the InChIKey of N-[(2-bromo-5-methylphenyl)-(1-methylpyrazol-3-yl)methyl]ethanamine?
The InChIKey is OCIUSDOCLQHFNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3/c1-4-16-14(13-7-8-18(3)17-13)11-9-10(2)5-6-12(11)15/h5-9,14,16H,4H2,1-3H3.
What are the key properties of N-[(2-bromo-5-methylphenyl)-(1-methylpyrazol-3-yl)methyl]ethanamine?
N-[(2-bromo-5-methylphenyl)-(1-methylpyrazol-3-yl)methyl]ethanamine has a molecular weight of 308.22 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-5-methylphenyl)-(1-methylpyrazol-3-yl)methyl]ethanamine is sourced from PubChem (CID 103135736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).