1,2-dichloro-3-(chloromethylimino)-N-methylpropan-1-amine

C5H9Cl3N2 — CID 91182947

IUPAC1,2-dichloro-3-(chloromethylimino)-N-methylpropan-1-amine
SMILESCNC(Cl)C(Cl)C=NCCl
InChIInChI=1S/C5H9Cl3N2/c1-9-5(8)4(7)2-10-3-6/h2,4-5,9H,3H2,1H3
InChIKeyNNEFBDDRNZAEKT-UHFFFAOYSA-N
MW203.50 g/mol
LogP1.65
Rot. Bonds4

About 1,2-dichloro-3-(chloromethylimino)-N-methylpropan-1-amine

1,2-dichloro-3-(chloromethylimino)-N-methylpropan-1-amine (PubChem CID 91182947) has the molecular formula C5H9Cl3N2 and a molecular weight of 203.50 g/mol. Its IUPAC name is 1,2-dichloro-3-(chloromethylimino)-N-methylpropan-1-amine.

Molecular Properties

Compound Name1,2-dichloro-3-(chloromethylimino)-N-methylpropan-1-amine
PubChem CID91182947
Molecular FormulaC5H9Cl3N2
Molecular Weight203.50 g/mol
Exact Mass201.98
IUPAC Name1,2-dichloro-3-(chloromethylimino)-N-methylpropan-1-amine
SMILESCNC(Cl)C(Cl)C=NCCl
InChIInChI=1S/C5H9Cl3N2/c1-9-5(8)4(7)2-10-3-6/h2,4-5,9H,3H2,1H3
InChIKeyNNEFBDDRNZAEKT-UHFFFAOYSA-N
XLogP1.65
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.50
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2-dichloro-3-(chloromethylimino)-N-methylpropan-1-amine?
The IUPAC name of 1,2-dichloro-3-(chloromethylimino)-N-methylpropan-1-amine (CID 91182947) is 1,2-dichloro-3-(chloromethylimino)-N-methylpropan-1-amine.
What is the SMILES notation for 1,2-dichloro-3-(chloromethylimino)-N-methylpropan-1-amine?
The canonical SMILES for 1,2-dichloro-3-(chloromethylimino)-N-methylpropan-1-amine is CNC(Cl)C(Cl)C=NCCl.
What is the InChIKey of 1,2-dichloro-3-(chloromethylimino)-N-methylpropan-1-amine?
The InChIKey is NNEFBDDRNZAEKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9Cl3N2/c1-9-5(8)4(7)2-10-3-6/h2,4-5,9H,3H2,1H3.
What are the key properties of 1,2-dichloro-3-(chloromethylimino)-N-methylpropan-1-amine?
1,2-dichloro-3-(chloromethylimino)-N-methylpropan-1-amine has a molecular weight of 203.50 g/mol, XLogP of 1.65, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dichloro-3-(chloromethylimino)-N-methylpropan-1-amine is sourced from PubChem (CID 91182947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).