N-(3-chlorophenyl)-1-(1-propan-2-ylpyrrol-3-yl)methanimine

C14H15ClN2 — CID 50853687

IUPACN-(3-chlorophenyl)-1-(1-propan-2-ylpyrrol-3-yl)methanimine
SMILESCC(C)n1ccc(/C=N/c2cccc(Cl)c2)c1
InChIInChI=1S/C14H15ClN2/c1-11(2)17-7-6-12(10-17)9-16-14-5-3-4-13(15)8-14/h3-11H,1-2H3/b16-9+
InChIKeyZSQLRAHDHMBBCI-CXUHLZMHSA-N
MW246.74 g/mol
LogP4.47
Rot. Bonds3

About N-(3-chlorophenyl)-1-(1-propan-2-ylpyrrol-3-yl)methanimine

N-(3-chlorophenyl)-1-(1-propan-2-ylpyrrol-3-yl)methanimine (PubChem CID 50853687) has the molecular formula C14H15ClN2 and a molecular weight of 246.74 g/mol. Its IUPAC name is N-(3-chlorophenyl)-1-(1-propan-2-ylpyrrol-3-yl)methanimine.

Molecular Properties

Compound NameN-(3-chlorophenyl)-1-(1-propan-2-ylpyrrol-3-yl)methanimine
PubChem CID50853687
Molecular FormulaC14H15ClN2
Molecular Weight246.74 g/mol
Exact Mass246.09
IUPAC NameN-(3-chlorophenyl)-1-(1-propan-2-ylpyrrol-3-yl)methanimine
SMILESCC(C)n1ccc(/C=N/c2cccc(Cl)c2)c1
InChIInChI=1S/C14H15ClN2/c1-11(2)17-7-6-12(10-17)9-16-14-5-3-4-13(15)8-14/h3-11H,1-2H3/b16-9+
InChIKeyZSQLRAHDHMBBCI-CXUHLZMHSA-N
XLogP4.47
TPSA17.29 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.74
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-1-(1-propan-2-ylpyrrol-3-yl)methanimine?
The IUPAC name of N-(3-chlorophenyl)-1-(1-propan-2-ylpyrrol-3-yl)methanimine (CID 50853687) is N-(3-chlorophenyl)-1-(1-propan-2-ylpyrrol-3-yl)methanimine.
What is the SMILES notation for N-(3-chlorophenyl)-1-(1-propan-2-ylpyrrol-3-yl)methanimine?
The canonical SMILES for N-(3-chlorophenyl)-1-(1-propan-2-ylpyrrol-3-yl)methanimine is CC(C)n1ccc(/C=N/c2cccc(Cl)c2)c1.
What is the InChIKey of N-(3-chlorophenyl)-1-(1-propan-2-ylpyrrol-3-yl)methanimine?
The InChIKey is ZSQLRAHDHMBBCI-CXUHLZMHSA-N. The full InChI is InChI=1S/C14H15ClN2/c1-11(2)17-7-6-12(10-17)9-16-14-5-3-4-13(15)8-14/h3-11H,1-2H3/b16-9+.
What are the key properties of N-(3-chlorophenyl)-1-(1-propan-2-ylpyrrol-3-yl)methanimine?
N-(3-chlorophenyl)-1-(1-propan-2-ylpyrrol-3-yl)methanimine has a molecular weight of 246.74 g/mol, XLogP of 4.47, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-1-(1-propan-2-ylpyrrol-3-yl)methanimine is sourced from PubChem (CID 50853687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).