acetic acid;2-chloro-N-(2-chloroethyl)-N-methylethanamine

C7H15Cl2NO2 — CID 155047946

IUPACacetic acid;2-chloro-N-(2-chloroethyl)-N-methylethanamine
SMILESCC(=O)O.CN(CCCl)CCCl
InChIInChI=1S/C5H11Cl2N.C2H4O2/c1-8(4-2-6)5-3-7;1-2(3)4/h2-5H2,1H3;1H3,(H,3,4)
InChIKeySSXDNCLGQIWCBO-UHFFFAOYSA-N
MW216.11 g/mol
LogP1.49
Rot. Bonds4

About acetic acid;2-chloro-N-(2-chloroethyl)-N-methylethanamine

acetic acid;2-chloro-N-(2-chloroethyl)-N-methylethanamine (PubChem CID 155047946) has the molecular formula C7H15Cl2NO2 and a molecular weight of 216.11 g/mol. Its IUPAC name is acetic acid;2-chloro-N-(2-chloroethyl)-N-methylethanamine.

Molecular Properties

Compound Nameacetic acid;2-chloro-N-(2-chloroethyl)-N-methylethanamine
PubChem CID155047946
Molecular FormulaC7H15Cl2NO2
Molecular Weight216.11 g/mol
Exact Mass215.05
IUPAC Nameacetic acid;2-chloro-N-(2-chloroethyl)-N-methylethanamine
SMILESCC(=O)O.CN(CCCl)CCCl
InChIInChI=1S/C5H11Cl2N.C2H4O2/c1-8(4-2-6)5-3-7;1-2(3)4/h2-5H2,1H3;1H3,(H,3,4)
InChIKeySSXDNCLGQIWCBO-UHFFFAOYSA-N
XLogP1.49
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.11
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-(2-chloroethyl)-N-methylethanamine;hydron;chloride
CID 53350389
acetic acid;2-[2-hydroxyethyl(methyl)amino]ethanol
CID 160580460
N-(2-chloroethyl)-N-methylacetamide
CID 63391485
2-chloro-N-(2-chloroethyl)-N-methylethanamine;dichloronickel(1+);trihydrate
CID 6333402
acetic acid;1-chloropropane
CID 162052108
acetic acid;(dichloromethane);methanol
CID 173388034
acetic acid;1-chloropropane;hydrate
CID 174960727
ethyl 2-[2-chloroethyl(methyl)amino]acetate
CID 24846020
acetic acid;2-chloroacetic acid
CID 87108271
acetic acid;chloromethanamine
CID 162328321
2-chloro-N-ethyl-N-methylethanamine;propane
CID 143204321
3-[2-carboxyethyl(methyl)amino]propanoic acid;methane
CID 90204033

Frequently Asked Questions

What is the IUPAC name of acetic acid;2-chloro-N-(2-chloroethyl)-N-methylethanamine?
The IUPAC name of acetic acid;2-chloro-N-(2-chloroethyl)-N-methylethanamine (CID 155047946) is acetic acid;2-chloro-N-(2-chloroethyl)-N-methylethanamine.
What is the SMILES notation for acetic acid;2-chloro-N-(2-chloroethyl)-N-methylethanamine?
The canonical SMILES for acetic acid;2-chloro-N-(2-chloroethyl)-N-methylethanamine is CC(=O)O.CN(CCCl)CCCl.
What is the InChIKey of acetic acid;2-chloro-N-(2-chloroethyl)-N-methylethanamine?
The InChIKey is SSXDNCLGQIWCBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11Cl2N.C2H4O2/c1-8(4-2-6)5-3-7;1-2(3)4/h2-5H2,1H3;1H3,(H,3,4).
What are the key properties of acetic acid;2-chloro-N-(2-chloroethyl)-N-methylethanamine?
acetic acid;2-chloro-N-(2-chloroethyl)-N-methylethanamine has a molecular weight of 216.11 g/mol, XLogP of 1.49, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2-chloro-N-(2-chloroethyl)-N-methylethanamine is sourced from PubChem (CID 155047946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).