2-chloro-N,N-dimethyl-1-(oxan-4-yl)ethanamine

C9H18ClNO — CID 116907498

IUPAC2-chloro-N,N-dimethyl-1-(oxan-4-yl)ethanamine
SMILESCN(C)C(CCl)C1CCOCC1
InChIInChI=1S/C9H18ClNO/c1-11(2)9(7-10)8-3-5-12-6-4-8/h8-9H,3-7H2,1-2H3
InChIKeyLCEUEIQYBBLLCE-UHFFFAOYSA-N
MW191.70 g/mol
LogP1.58
Rot. Bonds3

About 2-chloro-N,N-dimethyl-1-(oxan-4-yl)ethanamine

2-chloro-N,N-dimethyl-1-(oxan-4-yl)ethanamine (PubChem CID 116907498) has the molecular formula C9H18ClNO and a molecular weight of 191.70 g/mol. Its IUPAC name is 2-chloro-N,N-dimethyl-1-(oxan-4-yl)ethanamine.

Molecular Properties

Compound Name2-chloro-N,N-dimethyl-1-(oxan-4-yl)ethanamine
PubChem CID116907498
Molecular FormulaC9H18ClNO
Molecular Weight191.70 g/mol
Exact Mass191.11
IUPAC Name2-chloro-N,N-dimethyl-1-(oxan-4-yl)ethanamine
SMILESCN(C)C(CCl)C1CCOCC1
InChIInChI=1S/C9H18ClNO/c1-11(2)9(7-10)8-3-5-12-6-4-8/h8-9H,3-7H2,1-2H3
InChIKeyLCEUEIQYBBLLCE-UHFFFAOYSA-N
XLogP1.58
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.70
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N,N-dimethyl-1-(oxan-4-yl)ethanamine?
The IUPAC name of 2-chloro-N,N-dimethyl-1-(oxan-4-yl)ethanamine (CID 116907498) is 2-chloro-N,N-dimethyl-1-(oxan-4-yl)ethanamine.
What is the SMILES notation for 2-chloro-N,N-dimethyl-1-(oxan-4-yl)ethanamine?
The canonical SMILES for 2-chloro-N,N-dimethyl-1-(oxan-4-yl)ethanamine is CN(C)C(CCl)C1CCOCC1.
What is the InChIKey of 2-chloro-N,N-dimethyl-1-(oxan-4-yl)ethanamine?
The InChIKey is LCEUEIQYBBLLCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18ClNO/c1-11(2)9(7-10)8-3-5-12-6-4-8/h8-9H,3-7H2,1-2H3.
What are the key properties of 2-chloro-N,N-dimethyl-1-(oxan-4-yl)ethanamine?
2-chloro-N,N-dimethyl-1-(oxan-4-yl)ethanamine has a molecular weight of 191.70 g/mol, XLogP of 1.58, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N,N-dimethyl-1-(oxan-4-yl)ethanamine is sourced from PubChem (CID 116907498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).