N-[[4-(4-chloropyrazol-1-yl)-3-methylphenyl]methyl]propan-1-amine

C14H18ClN3 — CID 55040510

IUPACN-[[4-(4-chloropyrazol-1-yl)-3-methylphenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(-n2cc(Cl)cn2)c(C)c1
InChIInChI=1S/C14H18ClN3/c1-3-6-16-8-12-4-5-14(11(2)7-12)18-10-13(15)9-17-18/h4-5,7,9-10,16H,3,6,8H2,1-2H3
InChIKeyCLTZPOZZPNJMJU-UHFFFAOYSA-N
MW263.77 g/mol
LogP3.33
Rot. Bonds5

About N-[[4-(4-chloropyrazol-1-yl)-3-methylphenyl]methyl]propan-1-amine

N-[[4-(4-chloropyrazol-1-yl)-3-methylphenyl]methyl]propan-1-amine (PubChem CID 55040510) has the molecular formula C14H18ClN3 and a molecular weight of 263.77 g/mol. Its IUPAC name is N-[[4-(4-chloropyrazol-1-yl)-3-methylphenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[4-(4-chloropyrazol-1-yl)-3-methylphenyl]methyl]propan-1-amine
PubChem CID55040510
Molecular FormulaC14H18ClN3
Molecular Weight263.77 g/mol
Exact Mass263.12
IUPAC NameN-[[4-(4-chloropyrazol-1-yl)-3-methylphenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(-n2cc(Cl)cn2)c(C)c1
InChIInChI=1S/C14H18ClN3/c1-3-6-16-8-12-4-5-14(11(2)7-12)18-10-13(15)9-17-18/h4-5,7,9-10,16H,3,6,8H2,1-2H3
InChIKeyCLTZPOZZPNJMJU-UHFFFAOYSA-N
XLogP3.33
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.77
LogP ≤ 53.33
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-[[4-(4-chloropyrazol-1-yl)-3-methylphenyl]methyl]propan-1-amine?
The IUPAC name of N-[[4-(4-chloropyrazol-1-yl)-3-methylphenyl]methyl]propan-1-amine (CID 55040510) is N-[[4-(4-chloropyrazol-1-yl)-3-methylphenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[4-(4-chloropyrazol-1-yl)-3-methylphenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[4-(4-chloropyrazol-1-yl)-3-methylphenyl]methyl]propan-1-amine is CCCNCc1ccc(-n2cc(Cl)cn2)c(C)c1.
What is the InChIKey of N-[[4-(4-chloropyrazol-1-yl)-3-methylphenyl]methyl]propan-1-amine?
The InChIKey is CLTZPOZZPNJMJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3/c1-3-6-16-8-12-4-5-14(11(2)7-12)18-10-13(15)9-17-18/h4-5,7,9-10,16H,3,6,8H2,1-2H3.
What are the key properties of N-[[4-(4-chloropyrazol-1-yl)-3-methylphenyl]methyl]propan-1-amine?
N-[[4-(4-chloropyrazol-1-yl)-3-methylphenyl]methyl]propan-1-amine has a molecular weight of 263.77 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-chloropyrazol-1-yl)-3-methylphenyl]methyl]propan-1-amine is sourced from PubChem (CID 55040510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).