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

C14H18BrN3 — CID 62442515

IUPACN-[2-(4-bromopyrazol-1-yl)-2-phenylethyl]propan-1-amine
SMILESCCCNCC(c1ccccc1)n1cc(Br)cn1
InChIInChI=1S/C14H18BrN3/c1-2-8-16-10-14(12-6-4-3-5-7-12)18-11-13(15)9-17-18/h3-7,9,11,14,16H,2,8,10H2,1H3
InChIKeyCYNPGWIRJUMAPD-UHFFFAOYSA-N
MW308.22 g/mol
LogP3.23
Rot. Bonds6

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

N-[2-(4-bromopyrazol-1-yl)-2-phenylethyl]propan-1-amine (PubChem CID 62442515) has the molecular formula C14H18BrN3 and a molecular weight of 308.22 g/mol. Its IUPAC name is N-[2-(4-bromopyrazol-1-yl)-2-phenylethyl]propan-1-amine.

Molecular Properties

Compound NameN-[2-(4-bromopyrazol-1-yl)-2-phenylethyl]propan-1-amine
PubChem CID62442515
Molecular FormulaC14H18BrN3
Molecular Weight308.22 g/mol
Exact Mass307.07
IUPAC NameN-[2-(4-bromopyrazol-1-yl)-2-phenylethyl]propan-1-amine
SMILESCCCNCC(c1ccccc1)n1cc(Br)cn1
InChIInChI=1S/C14H18BrN3/c1-2-8-16-10-14(12-6-4-3-5-7-12)18-11-13(15)9-17-18/h3-7,9,11,14,16H,2,8,10H2,1H3
InChIKeyCYNPGWIRJUMAPD-UHFFFAOYSA-N
XLogP3.23
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.22
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromopyrazol-1-yl)-2-phenylethyl]propan-1-amine?
The IUPAC name of N-[2-(4-bromopyrazol-1-yl)-2-phenylethyl]propan-1-amine (CID 62442515) is N-[2-(4-bromopyrazol-1-yl)-2-phenylethyl]propan-1-amine.
What is the SMILES notation for N-[2-(4-bromopyrazol-1-yl)-2-phenylethyl]propan-1-amine?
The canonical SMILES for N-[2-(4-bromopyrazol-1-yl)-2-phenylethyl]propan-1-amine is CCCNCC(c1ccccc1)n1cc(Br)cn1.
What is the InChIKey of N-[2-(4-bromopyrazol-1-yl)-2-phenylethyl]propan-1-amine?
The InChIKey is CYNPGWIRJUMAPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3/c1-2-8-16-10-14(12-6-4-3-5-7-12)18-11-13(15)9-17-18/h3-7,9,11,14,16H,2,8,10H2,1H3.
What are the key properties of N-[2-(4-bromopyrazol-1-yl)-2-phenylethyl]propan-1-amine?
N-[2-(4-bromopyrazol-1-yl)-2-phenylethyl]propan-1-amine has a molecular weight of 308.22 g/mol, XLogP of 3.23, 6 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)-2-phenylethyl]propan-1-amine is sourced from PubChem (CID 62442515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).