N-[[3-bromo-4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]ethanamine

C14H18BrN3 — CID 102772137

IUPACN-[[3-bromo-4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]ethanamine
SMILESCCNCc1ccc(Cn2cc(C)cn2)c(Br)c1
InChIInChI=1S/C14H18BrN3/c1-3-16-8-12-4-5-13(14(15)6-12)10-18-9-11(2)7-17-18/h4-7,9,16H,3,8,10H2,1-2H3
InChIKeyVVYHRCVKIQGKOY-UHFFFAOYSA-N
MW308.22 g/mol
LogP3.11
Rot. Bonds5

About N-[[3-bromo-4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]ethanamine

N-[[3-bromo-4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]ethanamine (PubChem CID 102772137) has the molecular formula C14H18BrN3 and a molecular weight of 308.22 g/mol. Its IUPAC name is N-[[3-bromo-4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[3-bromo-4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]ethanamine
PubChem CID102772137
Molecular FormulaC14H18BrN3
Molecular Weight308.22 g/mol
Exact Mass307.07
IUPAC NameN-[[3-bromo-4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]ethanamine
SMILESCCNCc1ccc(Cn2cc(C)cn2)c(Br)c1
InChIInChI=1S/C14H18BrN3/c1-3-16-8-12-4-5-13(14(15)6-12)10-18-9-11(2)7-17-18/h4-7,9,16H,3,8,10H2,1-2H3
InChIKeyVVYHRCVKIQGKOY-UHFFFAOYSA-N
XLogP3.11
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 ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]ethanamine?
The IUPAC name of N-[[3-bromo-4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]ethanamine (CID 102772137) is N-[[3-bromo-4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]ethanamine.
What is the SMILES notation for N-[[3-bromo-4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]ethanamine?
The canonical SMILES for N-[[3-bromo-4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]ethanamine is CCNCc1ccc(Cn2cc(C)cn2)c(Br)c1.
What is the InChIKey of N-[[3-bromo-4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]ethanamine?
The InChIKey is VVYHRCVKIQGKOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3/c1-3-16-8-12-4-5-13(14(15)6-12)10-18-9-11(2)7-17-18/h4-7,9,16H,3,8,10H2,1-2H3.
What are the key properties of N-[[3-bromo-4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]ethanamine?
N-[[3-bromo-4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]ethanamine has a molecular weight of 308.22 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]ethanamine is sourced from PubChem (CID 102772137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).