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

C13H19BrClNO — CID 2297485

IUPACN-[3-(4-bromo-2-chlorophenoxy)propyl]butan-1-amine
SMILESCCCCNCCCOc1ccc(Br)cc1Cl
InChIInChI=1S/C13H19BrClNO/c1-2-3-7-16-8-4-9-17-13-6-5-11(14)10-12(13)15/h5-6,10,16H,2-4,7-9H2,1H3
InChIKeyDFVNFSLEYVFWTE-UHFFFAOYSA-N
MW320.66 g/mol
LogP4.26
Rot. Bonds8

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

N-[3-(4-bromo-2-chlorophenoxy)propyl]butan-1-amine (PubChem CID 2297485) has the molecular formula C13H19BrClNO and a molecular weight of 320.66 g/mol. Its IUPAC name is N-[3-(4-bromo-2-chlorophenoxy)propyl]butan-1-amine.

Molecular Properties

Compound NameN-[3-(4-bromo-2-chlorophenoxy)propyl]butan-1-amine
PubChem CID2297485
Molecular FormulaC13H19BrClNO
Molecular Weight320.66 g/mol
Exact Mass319.03
IUPAC NameN-[3-(4-bromo-2-chlorophenoxy)propyl]butan-1-amine
SMILESCCCCNCCCOc1ccc(Br)cc1Cl
InChIInChI=1S/C13H19BrClNO/c1-2-3-7-16-8-4-9-17-13-6-5-11(14)10-12(13)15/h5-6,10,16H,2-4,7-9H2,1H3
InChIKeyDFVNFSLEYVFWTE-UHFFFAOYSA-N
XLogP4.26
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.66
LogP ≤ 54.26
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

2-(4-bromo-2-chlorophenoxy)-N-ethylethanamine
CID 6459407
N-[2-(4-bromo-2-chlorophenoxy)ethyl]-3-propan-2-yloxypropan-1-amine
CID 62599602
3-(4-bromo-2-chlorophenoxy)propyl-butylazanium
CID 2297484
(2R)-N-[3-(4-bromo-2-chlorophenoxy)propyl]butan-2-amine
CID 2181982
N-[3-(4-bromo-2-chlorophenoxy)propyl]butan-2-amine
CID 2934466
N-[2-(4-bromo-2-propan-2-ylphenoxy)ethyl]pentan-1-amine
CID 115402876
N-[2-(2-chloro-4-phenylphenoxy)ethyl]butan-1-amine
CID 63506720
N-[2-(2-chloro-5-methylphenoxy)ethyl]butan-1-amine
CID 27274455
(2R)-1-[2-(4-bromo-2-chlorophenoxy)ethylamino]propan-2-ol
CID 7375680
1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-methylurea
CID 108882470
2-butoxy-N-[2-(2,4-dichlorophenoxy)ethyl]ethanamine
CID 62571535
N-benzyl-3-(4-bromo-2-chlorophenoxy)propan-1-amine;oxalic acid
CID 2935175

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-bromo-2-chlorophenoxy)propyl]butan-1-amine?
The IUPAC name of N-[3-(4-bromo-2-chlorophenoxy)propyl]butan-1-amine (CID 2297485) is N-[3-(4-bromo-2-chlorophenoxy)propyl]butan-1-amine.
What is the SMILES notation for N-[3-(4-bromo-2-chlorophenoxy)propyl]butan-1-amine?
The canonical SMILES for N-[3-(4-bromo-2-chlorophenoxy)propyl]butan-1-amine is CCCCNCCCOc1ccc(Br)cc1Cl.
What is the InChIKey of N-[3-(4-bromo-2-chlorophenoxy)propyl]butan-1-amine?
The InChIKey is DFVNFSLEYVFWTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrClNO/c1-2-3-7-16-8-4-9-17-13-6-5-11(14)10-12(13)15/h5-6,10,16H,2-4,7-9H2,1H3.
What are the key properties of N-[3-(4-bromo-2-chlorophenoxy)propyl]butan-1-amine?
N-[3-(4-bromo-2-chlorophenoxy)propyl]butan-1-amine has a molecular weight of 320.66 g/mol, XLogP of 4.26, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-bromo-2-chlorophenoxy)propyl]butan-1-amine is sourced from PubChem (CID 2297485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).