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

C13H19Cl2NO — CID 2934612

IUPACN-[3-(2,5-dichlorophenoxy)propyl]butan-2-amine
SMILESCCC(C)NCCCOc1cc(Cl)ccc1Cl
InChIInChI=1S/C13H19Cl2NO/c1-3-10(2)16-7-4-8-17-13-9-11(14)5-6-12(13)15/h5-6,9-10,16H,3-4,7-8H2,1-2H3
InChIKeyNKFFSZDJFBWGNX-UHFFFAOYSA-N
MW276.21 g/mol
LogP4.15
Rot. Bonds7

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

N-[3-(2,5-dichlorophenoxy)propyl]butan-2-amine (PubChem CID 2934612) 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-2-amine.

Molecular Properties

Compound NameN-[3-(2,5-dichlorophenoxy)propyl]butan-2-amine
PubChem CID2934612
Molecular FormulaC13H19Cl2NO
Molecular Weight276.21 g/mol
Exact Mass275.08
IUPAC NameN-[3-(2,5-dichlorophenoxy)propyl]butan-2-amine
SMILESCCC(C)NCCCOc1cc(Cl)ccc1Cl
InChIInChI=1S/C13H19Cl2NO/c1-3-10(2)16-7-4-8-17-13-9-11(14)5-6-12(13)15/h5-6,9-10,16H,3-4,7-8H2,1-2H3
InChIKeyNKFFSZDJFBWGNX-UHFFFAOYSA-N
XLogP4.15
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
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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Frequently Asked Questions

What is the IUPAC name of N-[3-(2,5-dichlorophenoxy)propyl]butan-2-amine?
The IUPAC name of N-[3-(2,5-dichlorophenoxy)propyl]butan-2-amine (CID 2934612) is N-[3-(2,5-dichlorophenoxy)propyl]butan-2-amine.
What is the SMILES notation for N-[3-(2,5-dichlorophenoxy)propyl]butan-2-amine?
The canonical SMILES for N-[3-(2,5-dichlorophenoxy)propyl]butan-2-amine is CCC(C)NCCCOc1cc(Cl)ccc1Cl.
What is the InChIKey of N-[3-(2,5-dichlorophenoxy)propyl]butan-2-amine?
The InChIKey is NKFFSZDJFBWGNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19Cl2NO/c1-3-10(2)16-7-4-8-17-13-9-11(14)5-6-12(13)15/h5-6,9-10,16H,3-4,7-8H2,1-2H3.
What are the key properties of N-[3-(2,5-dichlorophenoxy)propyl]butan-2-amine?
N-[3-(2,5-dichlorophenoxy)propyl]butan-2-amine has a molecular weight of 276.21 g/mol, XLogP of 4.15, 7 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-2-amine is sourced from PubChem (CID 2934612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).