N-[3-(2-bromo-4-chlorophenoxy)propyl]-3-methoxypropan-1-amine

C13H19BrClNO2 — CID 2581608

IUPACN-[3-(2-bromo-4-chlorophenoxy)propyl]-3-methoxypropan-1-amine
SMILESCOCCCNCCCOc1ccc(Cl)cc1Br
InChIInChI=1S/C13H19BrClNO2/c1-17-8-2-6-16-7-3-9-18-13-5-4-11(15)10-12(13)14/h4-5,10,16H,2-3,6-9H2,1H3
InChIKeyWRRZWDSPRAYBPJ-UHFFFAOYSA-N
MW336.66 g/mol
LogP3.50
Rot. Bonds9

About N-[3-(2-bromo-4-chlorophenoxy)propyl]-3-methoxypropan-1-amine

N-[3-(2-bromo-4-chlorophenoxy)propyl]-3-methoxypropan-1-amine (PubChem CID 2581608) has the molecular formula C13H19BrClNO2 and a molecular weight of 336.66 g/mol. Its IUPAC name is N-[3-(2-bromo-4-chlorophenoxy)propyl]-3-methoxypropan-1-amine.

Molecular Properties

Compound NameN-[3-(2-bromo-4-chlorophenoxy)propyl]-3-methoxypropan-1-amine
PubChem CID2581608
Molecular FormulaC13H19BrClNO2
Molecular Weight336.66 g/mol
Exact Mass335.03
IUPAC NameN-[3-(2-bromo-4-chlorophenoxy)propyl]-3-methoxypropan-1-amine
SMILESCOCCCNCCCOc1ccc(Cl)cc1Br
InChIInChI=1S/C13H19BrClNO2/c1-17-8-2-6-16-7-3-9-18-13-5-4-11(15)10-12(13)14/h4-5,10,16H,2-3,6-9H2,1H3
InChIKeyWRRZWDSPRAYBPJ-UHFFFAOYSA-N
XLogP3.50
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.66
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-bromo-4-chlorophenoxy)propyl]-3-methoxypropan-1-amine?
The IUPAC name of N-[3-(2-bromo-4-chlorophenoxy)propyl]-3-methoxypropan-1-amine (CID 2581608) is N-[3-(2-bromo-4-chlorophenoxy)propyl]-3-methoxypropan-1-amine.
What is the SMILES notation for N-[3-(2-bromo-4-chlorophenoxy)propyl]-3-methoxypropan-1-amine?
The canonical SMILES for N-[3-(2-bromo-4-chlorophenoxy)propyl]-3-methoxypropan-1-amine is COCCCNCCCOc1ccc(Cl)cc1Br.
What is the InChIKey of N-[3-(2-bromo-4-chlorophenoxy)propyl]-3-methoxypropan-1-amine?
The InChIKey is WRRZWDSPRAYBPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrClNO2/c1-17-8-2-6-16-7-3-9-18-13-5-4-11(15)10-12(13)14/h4-5,10,16H,2-3,6-9H2,1H3.
What are the key properties of N-[3-(2-bromo-4-chlorophenoxy)propyl]-3-methoxypropan-1-amine?
N-[3-(2-bromo-4-chlorophenoxy)propyl]-3-methoxypropan-1-amine has a molecular weight of 336.66 g/mol, XLogP of 3.50, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-bromo-4-chlorophenoxy)propyl]-3-methoxypropan-1-amine is sourced from PubChem (CID 2581608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).