N-methyl-3-(tetrazol-2-yl)-3-(2,3,4-trichlorophenyl)propan-1-amine

C11H12Cl3N5 — CID 44539859

IUPACN-methyl-3-(tetrazol-2-yl)-3-(2,3,4-trichlorophenyl)propan-1-amine
SMILESCNCCC(c1ccc(Cl)c(Cl)c1Cl)n1ncnn1
InChIInChI=1S/C11H12Cl3N5/c1-15-5-4-9(19-17-6-16-18-19)7-2-3-8(12)11(14)10(7)13/h2-3,6,9,15H,4-5H2,1H3
InChIKeyILVUPWXCROOZKT-UHFFFAOYSA-N
MW320.61 g/mol
LogP2.83
Rot. Bonds5

About N-methyl-3-(tetrazol-2-yl)-3-(2,3,4-trichlorophenyl)propan-1-amine

N-methyl-3-(tetrazol-2-yl)-3-(2,3,4-trichlorophenyl)propan-1-amine (PubChem CID 44539859) has the molecular formula C11H12Cl3N5 and a molecular weight of 320.61 g/mol. Its IUPAC name is N-methyl-3-(tetrazol-2-yl)-3-(2,3,4-trichlorophenyl)propan-1-amine.

Molecular Properties

Compound NameN-methyl-3-(tetrazol-2-yl)-3-(2,3,4-trichlorophenyl)propan-1-amine
PubChem CID44539859
Molecular FormulaC11H12Cl3N5
Molecular Weight320.61 g/mol
Exact Mass319.02
IUPAC NameN-methyl-3-(tetrazol-2-yl)-3-(2,3,4-trichlorophenyl)propan-1-amine
SMILESCNCCC(c1ccc(Cl)c(Cl)c1Cl)n1ncnn1
InChIInChI=1S/C11H12Cl3N5/c1-15-5-4-9(19-17-6-16-18-19)7-2-3-8(12)11(14)10(7)13/h2-3,6,9,15H,4-5H2,1H3
InChIKeyILVUPWXCROOZKT-UHFFFAOYSA-N
XLogP2.83
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.61
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methyl-3-(tetrazol-2-yl)-3-(2,3,4-trichlorophenyl)propan-1-amine?
The IUPAC name of N-methyl-3-(tetrazol-2-yl)-3-(2,3,4-trichlorophenyl)propan-1-amine (CID 44539859) is N-methyl-3-(tetrazol-2-yl)-3-(2,3,4-trichlorophenyl)propan-1-amine.
What is the SMILES notation for N-methyl-3-(tetrazol-2-yl)-3-(2,3,4-trichlorophenyl)propan-1-amine?
The canonical SMILES for N-methyl-3-(tetrazol-2-yl)-3-(2,3,4-trichlorophenyl)propan-1-amine is CNCCC(c1ccc(Cl)c(Cl)c1Cl)n1ncnn1.
What is the InChIKey of N-methyl-3-(tetrazol-2-yl)-3-(2,3,4-trichlorophenyl)propan-1-amine?
The InChIKey is ILVUPWXCROOZKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Cl3N5/c1-15-5-4-9(19-17-6-16-18-19)7-2-3-8(12)11(14)10(7)13/h2-3,6,9,15H,4-5H2,1H3.
What are the key properties of N-methyl-3-(tetrazol-2-yl)-3-(2,3,4-trichlorophenyl)propan-1-amine?
N-methyl-3-(tetrazol-2-yl)-3-(2,3,4-trichlorophenyl)propan-1-amine has a molecular weight of 320.61 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-(tetrazol-2-yl)-3-(2,3,4-trichlorophenyl)propan-1-amine is sourced from PubChem (CID 44539859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).