4-chloro-N-methyl-N-(oxan-2-ylmethyl)but-2-en-1-amine

C11H20ClNO — CID 77051798

IUPAC4-chloro-N-methyl-N-(oxan-2-ylmethyl)but-2-en-1-amine
SMILESCN(CC=CCCl)CC1CCCCO1
InChIInChI=1S/C11H20ClNO/c1-13(8-4-3-7-12)10-11-6-2-5-9-14-11/h3-4,11H,2,5-10H2,1H3
InChIKeyMGMZBJGHMJIVNK-UHFFFAOYSA-N
MW217.74 g/mol
LogP2.28
Rot. Bonds5

About 4-chloro-N-methyl-N-(oxan-2-ylmethyl)but-2-en-1-amine

4-chloro-N-methyl-N-(oxan-2-ylmethyl)but-2-en-1-amine (PubChem CID 77051798) has the molecular formula C11H20ClNO and a molecular weight of 217.74 g/mol. Its IUPAC name is 4-chloro-N-methyl-N-(oxan-2-ylmethyl)but-2-en-1-amine.

Molecular Properties

Compound Name4-chloro-N-methyl-N-(oxan-2-ylmethyl)but-2-en-1-amine
PubChem CID77051798
Molecular FormulaC11H20ClNO
Molecular Weight217.74 g/mol
Exact Mass217.12
IUPAC Name4-chloro-N-methyl-N-(oxan-2-ylmethyl)but-2-en-1-amine
SMILESCN(CC=CCCl)CC1CCCCO1
InChIInChI=1S/C11H20ClNO/c1-13(8-4-3-7-12)10-11-6-2-5-9-14-11/h3-4,11H,2,5-10H2,1H3
InChIKeyMGMZBJGHMJIVNK-UHFFFAOYSA-N
XLogP2.28
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.74
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-methyl-N-(oxan-2-ylmethyl)but-2-en-1-amine?
The IUPAC name of 4-chloro-N-methyl-N-(oxan-2-ylmethyl)but-2-en-1-amine (CID 77051798) is 4-chloro-N-methyl-N-(oxan-2-ylmethyl)but-2-en-1-amine.
What is the SMILES notation for 4-chloro-N-methyl-N-(oxan-2-ylmethyl)but-2-en-1-amine?
The canonical SMILES for 4-chloro-N-methyl-N-(oxan-2-ylmethyl)but-2-en-1-amine is CN(CC=CCCl)CC1CCCCO1.
What is the InChIKey of 4-chloro-N-methyl-N-(oxan-2-ylmethyl)but-2-en-1-amine?
The InChIKey is MGMZBJGHMJIVNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20ClNO/c1-13(8-4-3-7-12)10-11-6-2-5-9-14-11/h3-4,11H,2,5-10H2,1H3.
What are the key properties of 4-chloro-N-methyl-N-(oxan-2-ylmethyl)but-2-en-1-amine?
4-chloro-N-methyl-N-(oxan-2-ylmethyl)but-2-en-1-amine has a molecular weight of 217.74 g/mol, XLogP of 2.28, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-methyl-N-(oxan-2-ylmethyl)but-2-en-1-amine is sourced from PubChem (CID 77051798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).