N-[[1-(6-bromonaphthalen-2-yl)pyrazol-3-yl]methyl]ethanamine

C16H16BrN3 — CID 81259536

IUPACN-[[1-(6-bromonaphthalen-2-yl)pyrazol-3-yl]methyl]ethanamine
SMILESCCNCc1ccn(-c2ccc3cc(Br)ccc3c2)n1
InChIInChI=1S/C16H16BrN3/c1-2-18-11-15-7-8-20(19-15)16-6-4-12-9-14(17)5-3-13(12)10-16/h3-10,18H,2,11H2,1H3
InChIKeyUMTDHMRJQPJPOT-UHFFFAOYSA-N
MW330.23 g/mol
LogP3.90
Rot. Bonds4

About N-[[1-(6-bromonaphthalen-2-yl)pyrazol-3-yl]methyl]ethanamine

N-[[1-(6-bromonaphthalen-2-yl)pyrazol-3-yl]methyl]ethanamine (PubChem CID 81259536) has the molecular formula C16H16BrN3 and a molecular weight of 330.23 g/mol. Its IUPAC name is N-[[1-(6-bromonaphthalen-2-yl)pyrazol-3-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[1-(6-bromonaphthalen-2-yl)pyrazol-3-yl]methyl]ethanamine
PubChem CID81259536
Molecular FormulaC16H16BrN3
Molecular Weight330.23 g/mol
Exact Mass329.05
IUPAC NameN-[[1-(6-bromonaphthalen-2-yl)pyrazol-3-yl]methyl]ethanamine
SMILESCCNCc1ccn(-c2ccc3cc(Br)ccc3c2)n1
InChIInChI=1S/C16H16BrN3/c1-2-18-11-15-7-8-20(19-15)16-6-4-12-9-14(17)5-3-13(12)10-16/h3-10,18H,2,11H2,1H3
InChIKeyUMTDHMRJQPJPOT-UHFFFAOYSA-N
XLogP3.90
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.23
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(6-bromonaphthalen-2-yl)pyrazol-3-yl]methyl]ethanamine?
The IUPAC name of N-[[1-(6-bromonaphthalen-2-yl)pyrazol-3-yl]methyl]ethanamine (CID 81259536) is N-[[1-(6-bromonaphthalen-2-yl)pyrazol-3-yl]methyl]ethanamine.
What is the SMILES notation for N-[[1-(6-bromonaphthalen-2-yl)pyrazol-3-yl]methyl]ethanamine?
The canonical SMILES for N-[[1-(6-bromonaphthalen-2-yl)pyrazol-3-yl]methyl]ethanamine is CCNCc1ccn(-c2ccc3cc(Br)ccc3c2)n1.
What is the InChIKey of N-[[1-(6-bromonaphthalen-2-yl)pyrazol-3-yl]methyl]ethanamine?
The InChIKey is UMTDHMRJQPJPOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN3/c1-2-18-11-15-7-8-20(19-15)16-6-4-12-9-14(17)5-3-13(12)10-16/h3-10,18H,2,11H2,1H3.
What are the key properties of N-[[1-(6-bromonaphthalen-2-yl)pyrazol-3-yl]methyl]ethanamine?
N-[[1-(6-bromonaphthalen-2-yl)pyrazol-3-yl]methyl]ethanamine has a molecular weight of 330.23 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(6-bromonaphthalen-2-yl)pyrazol-3-yl]methyl]ethanamine is sourced from PubChem (CID 81259536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).