N-butyl-6-(2,3-dichlorophenoxy)hexan-1-amine

C16H25Cl2NO — CID 2250996

IUPACN-butyl-6-(2,3-dichlorophenoxy)hexan-1-amine
SMILESCCCCNCCCCCCOc1cccc(Cl)c1Cl
InChIInChI=1S/C16H25Cl2NO/c1-2-3-11-19-12-6-4-5-7-13-20-15-10-8-9-14(17)16(15)18/h8-10,19H,2-7,11-13H2,1H3
InChIKeyFIUPKIYTSOOCBA-UHFFFAOYSA-N
MW318.29 g/mol
LogP5.32
Rot. Bonds11

About N-butyl-6-(2,3-dichlorophenoxy)hexan-1-amine

N-butyl-6-(2,3-dichlorophenoxy)hexan-1-amine (PubChem CID 2250996) has the molecular formula C16H25Cl2NO and a molecular weight of 318.29 g/mol. Its IUPAC name is N-butyl-6-(2,3-dichlorophenoxy)hexan-1-amine.

Molecular Properties

Compound NameN-butyl-6-(2,3-dichlorophenoxy)hexan-1-amine
PubChem CID2250996
Molecular FormulaC16H25Cl2NO
Molecular Weight318.29 g/mol
Exact Mass317.13
IUPAC NameN-butyl-6-(2,3-dichlorophenoxy)hexan-1-amine
SMILESCCCCNCCCCCCOc1cccc(Cl)c1Cl
InChIInChI=1S/C16H25Cl2NO/c1-2-3-11-19-12-6-4-5-7-13-20-15-10-8-9-14(17)16(15)18/h8-10,19H,2-7,11-13H2,1H3
InChIKeyFIUPKIYTSOOCBA-UHFFFAOYSA-N
XLogP5.32
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.29
LogP ≤ 55.32
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 N-butyl-6-(2,3-dichlorophenoxy)hexan-1-amine?
The IUPAC name of N-butyl-6-(2,3-dichlorophenoxy)hexan-1-amine (CID 2250996) is N-butyl-6-(2,3-dichlorophenoxy)hexan-1-amine.
What is the SMILES notation for N-butyl-6-(2,3-dichlorophenoxy)hexan-1-amine?
The canonical SMILES for N-butyl-6-(2,3-dichlorophenoxy)hexan-1-amine is CCCCNCCCCCCOc1cccc(Cl)c1Cl.
What is the InChIKey of N-butyl-6-(2,3-dichlorophenoxy)hexan-1-amine?
The InChIKey is FIUPKIYTSOOCBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25Cl2NO/c1-2-3-11-19-12-6-4-5-7-13-20-15-10-8-9-14(17)16(15)18/h8-10,19H,2-7,11-13H2,1H3.
What are the key properties of N-butyl-6-(2,3-dichlorophenoxy)hexan-1-amine?
N-butyl-6-(2,3-dichlorophenoxy)hexan-1-amine has a molecular weight of 318.29 g/mol, XLogP of 5.32, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-6-(2,3-dichlorophenoxy)hexan-1-amine is sourced from PubChem (CID 2250996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).