2-chloro-2-cyclohexa-1,5-dien-1-yl-N,N-dimethylethanamine

C10H16ClN — CID 170023943

IUPAC2-chloro-2-cyclohexa-1,5-dien-1-yl-N,N-dimethylethanamine
SMILESCN(C)CC(Cl)C1=CCCC=C1
InChIInChI=1S/C10H16ClN/c1-12(2)8-10(11)9-6-4-3-5-7-9/h4,6-7,10H,3,5,8H2,1-2H3
InChIKeyVEAOZABTDBVXKH-UHFFFAOYSA-N
MW185.70 g/mol
LogP2.43
Rot. Bonds3

About 2-chloro-2-cyclohexa-1,5-dien-1-yl-N,N-dimethylethanamine

2-chloro-2-cyclohexa-1,5-dien-1-yl-N,N-dimethylethanamine (PubChem CID 170023943) has the molecular formula C10H16ClN and a molecular weight of 185.70 g/mol. Its IUPAC name is 2-chloro-2-cyclohexa-1,5-dien-1-yl-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-chloro-2-cyclohexa-1,5-dien-1-yl-N,N-dimethylethanamine
PubChem CID170023943
Molecular FormulaC10H16ClN
Molecular Weight185.70 g/mol
Exact Mass185.10
IUPAC Name2-chloro-2-cyclohexa-1,5-dien-1-yl-N,N-dimethylethanamine
SMILESCN(C)CC(Cl)C1=CCCC=C1
InChIInChI=1S/C10H16ClN/c1-12(2)8-10(11)9-6-4-3-5-7-9/h4,6-7,10H,3,5,8H2,1-2H3
InChIKeyVEAOZABTDBVXKH-UHFFFAOYSA-N
XLogP2.43
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.70
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-2-cyclohexa-1,5-dien-1-yl-N,N-dimethylethanamine?
The IUPAC name of 2-chloro-2-cyclohexa-1,5-dien-1-yl-N,N-dimethylethanamine (CID 170023943) is 2-chloro-2-cyclohexa-1,5-dien-1-yl-N,N-dimethylethanamine.
What is the SMILES notation for 2-chloro-2-cyclohexa-1,5-dien-1-yl-N,N-dimethylethanamine?
The canonical SMILES for 2-chloro-2-cyclohexa-1,5-dien-1-yl-N,N-dimethylethanamine is CN(C)CC(Cl)C1=CCCC=C1.
What is the InChIKey of 2-chloro-2-cyclohexa-1,5-dien-1-yl-N,N-dimethylethanamine?
The InChIKey is VEAOZABTDBVXKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16ClN/c1-12(2)8-10(11)9-6-4-3-5-7-9/h4,6-7,10H,3,5,8H2,1-2H3.
What are the key properties of 2-chloro-2-cyclohexa-1,5-dien-1-yl-N,N-dimethylethanamine?
2-chloro-2-cyclohexa-1,5-dien-1-yl-N,N-dimethylethanamine has a molecular weight of 185.70 g/mol, XLogP of 2.43, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-2-cyclohexa-1,5-dien-1-yl-N,N-dimethylethanamine is sourced from PubChem (CID 170023943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).