N-[[2-[(4-bromopyrazol-1-yl)methyl]phenyl]methyl]propan-2-amine

C14H18BrN3 — CID 62441739

IUPACN-[[2-[(4-bromopyrazol-1-yl)methyl]phenyl]methyl]propan-2-amine
SMILESCC(C)NCc1ccccc1Cn1cc(Br)cn1
InChIInChI=1S/C14H18BrN3/c1-11(2)16-7-12-5-3-4-6-13(12)9-18-10-14(15)8-17-18/h3-6,8,10-11,16H,7,9H2,1-2H3
InChIKeyZZTRZDGZPNZUMW-UHFFFAOYSA-N
MW308.22 g/mol
LogP3.19
Rot. Bonds5

About N-[[2-[(4-bromopyrazol-1-yl)methyl]phenyl]methyl]propan-2-amine

N-[[2-[(4-bromopyrazol-1-yl)methyl]phenyl]methyl]propan-2-amine (PubChem CID 62441739) has the molecular formula C14H18BrN3 and a molecular weight of 308.22 g/mol. Its IUPAC name is N-[[2-[(4-bromopyrazol-1-yl)methyl]phenyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[2-[(4-bromopyrazol-1-yl)methyl]phenyl]methyl]propan-2-amine
PubChem CID62441739
Molecular FormulaC14H18BrN3
Molecular Weight308.22 g/mol
Exact Mass307.07
IUPAC NameN-[[2-[(4-bromopyrazol-1-yl)methyl]phenyl]methyl]propan-2-amine
SMILESCC(C)NCc1ccccc1Cn1cc(Br)cn1
InChIInChI=1S/C14H18BrN3/c1-11(2)16-7-12-5-3-4-6-13(12)9-18-10-14(15)8-17-18/h3-6,8,10-11,16H,7,9H2,1-2H3
InChIKeyZZTRZDGZPNZUMW-UHFFFAOYSA-N
XLogP3.19
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 ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[2-[(4-bromopyrazol-1-yl)methyl]phenyl]methyl]propan-2-amine?
The IUPAC name of N-[[2-[(4-bromopyrazol-1-yl)methyl]phenyl]methyl]propan-2-amine (CID 62441739) is N-[[2-[(4-bromopyrazol-1-yl)methyl]phenyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[2-[(4-bromopyrazol-1-yl)methyl]phenyl]methyl]propan-2-amine?
The canonical SMILES for N-[[2-[(4-bromopyrazol-1-yl)methyl]phenyl]methyl]propan-2-amine is CC(C)NCc1ccccc1Cn1cc(Br)cn1.
What is the InChIKey of N-[[2-[(4-bromopyrazol-1-yl)methyl]phenyl]methyl]propan-2-amine?
The InChIKey is ZZTRZDGZPNZUMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3/c1-11(2)16-7-12-5-3-4-6-13(12)9-18-10-14(15)8-17-18/h3-6,8,10-11,16H,7,9H2,1-2H3.
What are the key properties of N-[[2-[(4-bromopyrazol-1-yl)methyl]phenyl]methyl]propan-2-amine?
N-[[2-[(4-bromopyrazol-1-yl)methyl]phenyl]methyl]propan-2-amine has a molecular weight of 308.22 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(4-bromopyrazol-1-yl)methyl]phenyl]methyl]propan-2-amine is sourced from PubChem (CID 62441739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).