1,2-dichloro-N,N-dimethylethanamine;hydrate

C4H11Cl2NO — CID 90102639

IUPAC1,2-dichloro-N,N-dimethylethanamine;hydrate
SMILESCN(C)C(Cl)CCl.O
InChIInChI=1S/C4H9Cl2N.H2O/c1-7(2)4(6)3-5;/h4H,3H2,1-2H3;1H2
InChIKeyUEXSQXBMZVTBMT-UHFFFAOYSA-N
MW160.04 g/mol
LogP0.53
Rot. Bonds2

About 1,2-dichloro-N,N-dimethylethanamine;hydrate

1,2-dichloro-N,N-dimethylethanamine;hydrate (PubChem CID 90102639) has the molecular formula C4H11Cl2NO and a molecular weight of 160.04 g/mol. Its IUPAC name is 1,2-dichloro-N,N-dimethylethanamine;hydrate.

Molecular Properties

Compound Name1,2-dichloro-N,N-dimethylethanamine;hydrate
PubChem CID90102639
Molecular FormulaC4H11Cl2NO
Molecular Weight160.04 g/mol
Exact Mass159.02
IUPAC Name1,2-dichloro-N,N-dimethylethanamine;hydrate
SMILESCN(C)C(Cl)CCl.O
InChIInChI=1S/C4H9Cl2N.H2O/c1-7(2)4(6)3-5;/h4H,3H2,1-2H3;1H2
InChIKeyUEXSQXBMZVTBMT-UHFFFAOYSA-N
XLogP0.53
TPSA34.74 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.04
LogP ≤ 50.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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-N,N-dimethylethanamine;hydrate?
The IUPAC name of 1,2-dichloro-N,N-dimethylethanamine;hydrate (CID 90102639) is 1,2-dichloro-N,N-dimethylethanamine;hydrate.
What is the SMILES notation for 1,2-dichloro-N,N-dimethylethanamine;hydrate?
The canonical SMILES for 1,2-dichloro-N,N-dimethylethanamine;hydrate is CN(C)C(Cl)CCl.O.
What is the InChIKey of 1,2-dichloro-N,N-dimethylethanamine;hydrate?
The InChIKey is UEXSQXBMZVTBMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9Cl2N.H2O/c1-7(2)4(6)3-5;/h4H,3H2,1-2H3;1H2.
What are the key properties of 1,2-dichloro-N,N-dimethylethanamine;hydrate?
1,2-dichloro-N,N-dimethylethanamine;hydrate has a molecular weight of 160.04 g/mol, XLogP of 0.53, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dichloro-N,N-dimethylethanamine;hydrate is sourced from PubChem (CID 90102639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).