N-[3-(2,5-dichlorophenoxy)propyl]butan-1-amine

C13H19Cl2NO — CID 2263128

IUPACN-[3-(2,5-dichlorophenoxy)propyl]butan-1-amine
SMILESCCCCNCCCOc1cc(Cl)ccc1Cl
InChIInChI=1S/C13H19Cl2NO/c1-2-3-7-16-8-4-9-17-13-10-11(14)5-6-12(13)15/h5-6,10,16H,2-4,7-9H2,1H3
InChIKeyAUQXFPIHBNENAA-UHFFFAOYSA-N
MW276.21 g/mol
LogP4.15
Rot. Bonds8

About N-[3-(2,5-dichlorophenoxy)propyl]butan-1-amine

N-[3-(2,5-dichlorophenoxy)propyl]butan-1-amine (PubChem CID 2263128) has the molecular formula C13H19Cl2NO and a molecular weight of 276.21 g/mol. Its IUPAC name is N-[3-(2,5-dichlorophenoxy)propyl]butan-1-amine.

Molecular Properties

Compound NameN-[3-(2,5-dichlorophenoxy)propyl]butan-1-amine
PubChem CID2263128
Molecular FormulaC13H19Cl2NO
Molecular Weight276.21 g/mol
Exact Mass275.08
IUPAC NameN-[3-(2,5-dichlorophenoxy)propyl]butan-1-amine
SMILESCCCCNCCCOc1cc(Cl)ccc1Cl
InChIInChI=1S/C13H19Cl2NO/c1-2-3-7-16-8-4-9-17-13-10-11(14)5-6-12(13)15/h5-6,10,16H,2-4,7-9H2,1H3
InChIKeyAUQXFPIHBNENAA-UHFFFAOYSA-N
XLogP4.15
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.21
LogP ≤ 54.15
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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Related Compounds

CID 65814
CID 65814
CID 28767
CID 28767
CID 10733406
CID 10733406
CID 2057799
CID 2057799
CID 2865584
CID 2865584
CID 2250975
CID 2250975
CID 10780942
CID 10780942
CID 15521042
CID 15521042
CID 21485
CID 21485
CID 162743
CID 162743
CID 3842173
CID 3842173
CID 869248
CID 869248

Frequently Asked Questions

What is the IUPAC name of N-[3-(2,5-dichlorophenoxy)propyl]butan-1-amine?
The IUPAC name of N-[3-(2,5-dichlorophenoxy)propyl]butan-1-amine (CID 2263128) is N-[3-(2,5-dichlorophenoxy)propyl]butan-1-amine.
What is the SMILES notation for N-[3-(2,5-dichlorophenoxy)propyl]butan-1-amine?
The canonical SMILES for N-[3-(2,5-dichlorophenoxy)propyl]butan-1-amine is CCCCNCCCOc1cc(Cl)ccc1Cl.
What is the InChIKey of N-[3-(2,5-dichlorophenoxy)propyl]butan-1-amine?
The InChIKey is AUQXFPIHBNENAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19Cl2NO/c1-2-3-7-16-8-4-9-17-13-10-11(14)5-6-12(13)15/h5-6,10,16H,2-4,7-9H2,1H3.
What are the key properties of N-[3-(2,5-dichlorophenoxy)propyl]butan-1-amine?
N-[3-(2,5-dichlorophenoxy)propyl]butan-1-amine has a molecular weight of 276.21 g/mol, XLogP of 4.15, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,5-dichlorophenoxy)propyl]butan-1-amine is sourced from PubChem (CID 2263128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).