2-(4-butoxy-3-chlorophenyl)ethanamine

C12H18ClNO — CID 2757242

IUPAC2-(4-butoxy-3-chlorophenyl)ethanamine
SMILESCCCCOc1ccc(CCN)cc1Cl
InChIInChI=1S/C12H18ClNO/c1-2-3-8-15-12-5-4-10(6-7-14)9-11(12)13/h4-5,9H,2-3,6-8,14H2,1H3
InChIKeyVGPBDBGROSTSGL-UHFFFAOYSA-N
MW227.73 g/mol
LogP3.02
Rot. Bonds6

About 2-(4-butoxy-3-chlorophenyl)ethanamine

2-(4-butoxy-3-chlorophenyl)ethanamine (PubChem CID 2757242) has the molecular formula C12H18ClNO and a molecular weight of 227.73 g/mol. Its IUPAC name is 2-(4-butoxy-3-chlorophenyl)ethanamine.

Molecular Properties

Compound Name2-(4-butoxy-3-chlorophenyl)ethanamine
PubChem CID2757242
Molecular FormulaC12H18ClNO
Molecular Weight227.73 g/mol
Exact Mass227.11
IUPAC Name2-(4-butoxy-3-chlorophenyl)ethanamine
SMILESCCCCOc1ccc(CCN)cc1Cl
InChIInChI=1S/C12H18ClNO/c1-2-3-8-15-12-5-4-10(6-7-14)9-11(12)13/h4-5,9H,2-3,6-8,14H2,1H3
InChIKeyVGPBDBGROSTSGL-UHFFFAOYSA-N
XLogP3.02
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.73
LogP ≤ 53.02
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 2-(4-butoxy-3-chlorophenyl)ethanamine?
The IUPAC name of 2-(4-butoxy-3-chlorophenyl)ethanamine (CID 2757242) is 2-(4-butoxy-3-chlorophenyl)ethanamine.
What is the SMILES notation for 2-(4-butoxy-3-chlorophenyl)ethanamine?
The canonical SMILES for 2-(4-butoxy-3-chlorophenyl)ethanamine is CCCCOc1ccc(CCN)cc1Cl.
What is the InChIKey of 2-(4-butoxy-3-chlorophenyl)ethanamine?
The InChIKey is VGPBDBGROSTSGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNO/c1-2-3-8-15-12-5-4-10(6-7-14)9-11(12)13/h4-5,9H,2-3,6-8,14H2,1H3.
What are the key properties of 2-(4-butoxy-3-chlorophenyl)ethanamine?
2-(4-butoxy-3-chlorophenyl)ethanamine has a molecular weight of 227.73 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butoxy-3-chlorophenyl)ethanamine is sourced from PubChem (CID 2757242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).