3-chloro-N-(2-ethoxyethyl)-2-methylprop-2-en-1-amine

C8H16ClNO — CID 106437489

IUPAC3-chloro-N-(2-ethoxyethyl)-2-methylprop-2-en-1-amine
SMILESCCOCCNCC(C)=CCl
InChIInChI=1S/C8H16ClNO/c1-3-11-5-4-10-7-8(2)6-9/h6,10H,3-5,7H2,1-2H3
InChIKeyQVSLCFPLNRBKDY-UHFFFAOYSA-N
MW177.67 g/mol
LogP1.76
Rot. Bonds6

About 3-chloro-N-(2-ethoxyethyl)-2-methylprop-2-en-1-amine

3-chloro-N-(2-ethoxyethyl)-2-methylprop-2-en-1-amine (PubChem CID 106437489) has the molecular formula C8H16ClNO and a molecular weight of 177.67 g/mol. Its IUPAC name is 3-chloro-N-(2-ethoxyethyl)-2-methylprop-2-en-1-amine.

Molecular Properties

Compound Name3-chloro-N-(2-ethoxyethyl)-2-methylprop-2-en-1-amine
PubChem CID106437489
Molecular FormulaC8H16ClNO
Molecular Weight177.67 g/mol
Exact Mass177.09
IUPAC Name3-chloro-N-(2-ethoxyethyl)-2-methylprop-2-en-1-amine
SMILESCCOCCNCC(C)=CCl
InChIInChI=1S/C8H16ClNO/c1-3-11-5-4-10-7-8(2)6-9/h6,10H,3-5,7H2,1-2H3
InChIKeyQVSLCFPLNRBKDY-UHFFFAOYSA-N
XLogP1.76
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.67
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(2-ethoxyethyl)-2-methylprop-2-en-1-amine?
The IUPAC name of 3-chloro-N-(2-ethoxyethyl)-2-methylprop-2-en-1-amine (CID 106437489) is 3-chloro-N-(2-ethoxyethyl)-2-methylprop-2-en-1-amine.
What is the SMILES notation for 3-chloro-N-(2-ethoxyethyl)-2-methylprop-2-en-1-amine?
The canonical SMILES for 3-chloro-N-(2-ethoxyethyl)-2-methylprop-2-en-1-amine is CCOCCNCC(C)=CCl.
What is the InChIKey of 3-chloro-N-(2-ethoxyethyl)-2-methylprop-2-en-1-amine?
The InChIKey is QVSLCFPLNRBKDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16ClNO/c1-3-11-5-4-10-7-8(2)6-9/h6,10H,3-5,7H2,1-2H3.
What are the key properties of 3-chloro-N-(2-ethoxyethyl)-2-methylprop-2-en-1-amine?
3-chloro-N-(2-ethoxyethyl)-2-methylprop-2-en-1-amine has a molecular weight of 177.67 g/mol, XLogP of 1.76, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(2-ethoxyethyl)-2-methylprop-2-en-1-amine is sourced from PubChem (CID 106437489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).