N-[[1-(2,4,5-trichlorophenyl)pyrrolidin-3-yl]methyl]propan-2-amine

C14H19Cl3N2 — CID 62511727

IUPACN-[[1-(2,4,5-trichlorophenyl)pyrrolidin-3-yl]methyl]propan-2-amine
SMILESCC(C)NCC1CCN(c2cc(Cl)c(Cl)cc2Cl)C1
InChIInChI=1S/C14H19Cl3N2/c1-9(2)18-7-10-3-4-19(8-10)14-6-12(16)11(15)5-13(14)17/h5-6,9-10,18H,3-4,7-8H2,1-2H3
InChIKeyZUFLYWADOWXKKB-UHFFFAOYSA-N
MW321.68 g/mol
LogP4.47
Rot. Bonds4

About N-[[1-(2,4,5-trichlorophenyl)pyrrolidin-3-yl]methyl]propan-2-amine

N-[[1-(2,4,5-trichlorophenyl)pyrrolidin-3-yl]methyl]propan-2-amine (PubChem CID 62511727) has the molecular formula C14H19Cl3N2 and a molecular weight of 321.68 g/mol. Its IUPAC name is N-[[1-(2,4,5-trichlorophenyl)pyrrolidin-3-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[1-(2,4,5-trichlorophenyl)pyrrolidin-3-yl]methyl]propan-2-amine
PubChem CID62511727
Molecular FormulaC14H19Cl3N2
Molecular Weight321.68 g/mol
Exact Mass320.06
IUPAC NameN-[[1-(2,4,5-trichlorophenyl)pyrrolidin-3-yl]methyl]propan-2-amine
SMILESCC(C)NCC1CCN(c2cc(Cl)c(Cl)cc2Cl)C1
InChIInChI=1S/C14H19Cl3N2/c1-9(2)18-7-10-3-4-19(8-10)14-6-12(16)11(15)5-13(14)17/h5-6,9-10,18H,3-4,7-8H2,1-2H3
InChIKeyZUFLYWADOWXKKB-UHFFFAOYSA-N
XLogP4.47
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.68
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(2,4,5-trichlorophenyl)pyrrolidin-3-yl]methyl]propan-2-amine?
The IUPAC name of N-[[1-(2,4,5-trichlorophenyl)pyrrolidin-3-yl]methyl]propan-2-amine (CID 62511727) is N-[[1-(2,4,5-trichlorophenyl)pyrrolidin-3-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[1-(2,4,5-trichlorophenyl)pyrrolidin-3-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[1-(2,4,5-trichlorophenyl)pyrrolidin-3-yl]methyl]propan-2-amine is CC(C)NCC1CCN(c2cc(Cl)c(Cl)cc2Cl)C1.
What is the InChIKey of N-[[1-(2,4,5-trichlorophenyl)pyrrolidin-3-yl]methyl]propan-2-amine?
The InChIKey is ZUFLYWADOWXKKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19Cl3N2/c1-9(2)18-7-10-3-4-19(8-10)14-6-12(16)11(15)5-13(14)17/h5-6,9-10,18H,3-4,7-8H2,1-2H3.
What are the key properties of N-[[1-(2,4,5-trichlorophenyl)pyrrolidin-3-yl]methyl]propan-2-amine?
N-[[1-(2,4,5-trichlorophenyl)pyrrolidin-3-yl]methyl]propan-2-amine has a molecular weight of 321.68 g/mol, XLogP of 4.47, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2,4,5-trichlorophenyl)pyrrolidin-3-yl]methyl]propan-2-amine is sourced from PubChem (CID 62511727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).