4-[(3-chlorophenyl)methoxy]but-2-en-1-amine

C11H14ClNO — CID 77110729

IUPAC4-[(3-chlorophenyl)methoxy]but-2-en-1-amine
SMILESNCC=CCOCc1cccc(Cl)c1
InChIInChI=1S/C11H14ClNO/c12-11-5-3-4-10(8-11)9-14-7-2-1-6-13/h1-5,8H,6-7,9,13H2
InChIKeyILUBGQDOKVHGDB-UHFFFAOYSA-N
MW211.69 g/mol
LogP2.37
Rot. Bonds5

About 4-[(3-chlorophenyl)methoxy]but-2-en-1-amine

4-[(3-chlorophenyl)methoxy]but-2-en-1-amine (PubChem CID 77110729) has the molecular formula C11H14ClNO and a molecular weight of 211.69 g/mol. Its IUPAC name is 4-[(3-chlorophenyl)methoxy]but-2-en-1-amine.

Molecular Properties

Compound Name4-[(3-chlorophenyl)methoxy]but-2-en-1-amine
PubChem CID77110729
Molecular FormulaC11H14ClNO
Molecular Weight211.69 g/mol
Exact Mass211.08
IUPAC Name4-[(3-chlorophenyl)methoxy]but-2-en-1-amine
SMILESNCC=CCOCc1cccc(Cl)c1
InChIInChI=1S/C11H14ClNO/c12-11-5-3-4-10(8-11)9-14-7-2-1-6-13/h1-5,8H,6-7,9,13H2
InChIKeyILUBGQDOKVHGDB-UHFFFAOYSA-N
XLogP2.37
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.69
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-chlorophenyl)methoxy]but-2-en-1-amine?
The IUPAC name of 4-[(3-chlorophenyl)methoxy]but-2-en-1-amine (CID 77110729) is 4-[(3-chlorophenyl)methoxy]but-2-en-1-amine.
What is the SMILES notation for 4-[(3-chlorophenyl)methoxy]but-2-en-1-amine?
The canonical SMILES for 4-[(3-chlorophenyl)methoxy]but-2-en-1-amine is NCC=CCOCc1cccc(Cl)c1.
What is the InChIKey of 4-[(3-chlorophenyl)methoxy]but-2-en-1-amine?
The InChIKey is ILUBGQDOKVHGDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO/c12-11-5-3-4-10(8-11)9-14-7-2-1-6-13/h1-5,8H,6-7,9,13H2.
What are the key properties of 4-[(3-chlorophenyl)methoxy]but-2-en-1-amine?
4-[(3-chlorophenyl)methoxy]but-2-en-1-amine has a molecular weight of 211.69 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chlorophenyl)methoxy]but-2-en-1-amine is sourced from PubChem (CID 77110729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).