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

C13H19Cl2NO — CID 2248430

IUPACN-[3-(2,3-dichlorophenoxy)propyl]butan-1-amine
SMILESCCCCNCCCOc1cccc(Cl)c1Cl
InChIInChI=1S/C13H19Cl2NO/c1-2-3-8-16-9-5-10-17-12-7-4-6-11(14)13(12)15/h4,6-7,16H,2-3,5,8-10H2,1H3
InChIKeyLCKMLQCVCPBQQI-UHFFFAOYSA-N
MW276.21 g/mol
LogP4.15
Rot. Bonds8

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

N-[3-(2,3-dichlorophenoxy)propyl]butan-1-amine (PubChem CID 2248430) has the molecular formula C13H19Cl2NO and a molecular weight of 276.21 g/mol. Its IUPAC name is N-[3-(2,3-dichlorophenoxy)propyl]butan-1-amine.

Molecular Properties

Compound NameN-[3-(2,3-dichlorophenoxy)propyl]butan-1-amine
PubChem CID2248430
Molecular FormulaC13H19Cl2NO
Molecular Weight276.21 g/mol
Exact Mass275.08
IUPAC NameN-[3-(2,3-dichlorophenoxy)propyl]butan-1-amine
SMILESCCCCNCCCOc1cccc(Cl)c1Cl
InChIInChI=1S/C13H19Cl2NO/c1-2-3-8-16-9-5-10-17-12-7-4-6-11(14)13(12)15/h4,6-7,16H,2-3,5,8-10H2,1H3
InChIKeyLCKMLQCVCPBQQI-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

N-butyl-4-(2,3-dichlorophenoxy)butan-1-amine
CID 2248800
5-(2,3-dichlorophenoxy)-N-ethylpentan-1-amine
CID 55077390
2-[3-(2,3-dichlorophenoxy)propylamino]ethanol chloride
CID 71297106
N-butyl-5-(2-chlorophenoxy)pentan-1-amine
CID 2247459
3-(2-chlorophenoxy)-N-propylpropan-1-amine
CID 29015603
N-[2-(2,3-dichlorophenoxy)ethyl]-2,2,2-trifluoroethanamine
CID 62599216
N-[3-(2-fluorophenoxy)propyl]butan-1-amine
CID 2251064
N-[2-(2-fluorophenoxy)ethyl]butan-1-amine
CID 2262293
3-(2,3-dichlorophenoxy)propane-1-thiol
CID 79019605
N-[3-(4-bromo-2-chlorophenoxy)propyl]butan-1-amine
CID 2297485
N-[2-(2-chloro-5-methylphenoxy)ethyl]butan-1-amine
CID 27274455
2-[2-(2,3-dichlorophenoxy)ethylamino]acetic acid
CID 94694082

Frequently Asked Questions

What is the IUPAC name of N-[3-(2,3-dichlorophenoxy)propyl]butan-1-amine?
The IUPAC name of N-[3-(2,3-dichlorophenoxy)propyl]butan-1-amine (CID 2248430) is N-[3-(2,3-dichlorophenoxy)propyl]butan-1-amine.
What is the SMILES notation for N-[3-(2,3-dichlorophenoxy)propyl]butan-1-amine?
The canonical SMILES for N-[3-(2,3-dichlorophenoxy)propyl]butan-1-amine is CCCCNCCCOc1cccc(Cl)c1Cl.
What is the InChIKey of N-[3-(2,3-dichlorophenoxy)propyl]butan-1-amine?
The InChIKey is LCKMLQCVCPBQQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19Cl2NO/c1-2-3-8-16-9-5-10-17-12-7-4-6-11(14)13(12)15/h4,6-7,16H,2-3,5,8-10H2,1H3.
What are the key properties of N-[3-(2,3-dichlorophenoxy)propyl]butan-1-amine?
N-[3-(2,3-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-(2,3-dichlorophenoxy)propyl]butan-1-amine is sourced from PubChem (CID 2248430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).