3-(4-bromo-2,5-dichlorophenoxy)propan-1-amine

C9H10BrCl2NO — CID 107656499

IUPAC3-(4-bromo-2,5-dichlorophenoxy)propan-1-amine
SMILESNCCCOc1cc(Cl)c(Br)cc1Cl
InChIInChI=1S/C9H10BrCl2NO/c10-6-4-8(12)9(5-7(6)11)14-3-1-2-13/h4-5H,1-3,13H2
InChIKeyKQVYWUFTSAXXDQ-UHFFFAOYSA-N
MW299.00 g/mol
LogP3.48
Rot. Bonds4

About 3-(4-bromo-2,5-dichlorophenoxy)propan-1-amine

3-(4-bromo-2,5-dichlorophenoxy)propan-1-amine (PubChem CID 107656499) has the molecular formula C9H10BrCl2NO and a molecular weight of 299.00 g/mol. Its IUPAC name is 3-(4-bromo-2,5-dichlorophenoxy)propan-1-amine.

Molecular Properties

Compound Name3-(4-bromo-2,5-dichlorophenoxy)propan-1-amine
PubChem CID107656499
Molecular FormulaC9H10BrCl2NO
Molecular Weight299.00 g/mol
Exact Mass296.93
IUPAC Name3-(4-bromo-2,5-dichlorophenoxy)propan-1-amine
SMILESNCCCOc1cc(Cl)c(Br)cc1Cl
InChIInChI=1S/C9H10BrCl2NO/c10-6-4-8(12)9(5-7(6)11)14-3-1-2-13/h4-5H,1-3,13H2
InChIKeyKQVYWUFTSAXXDQ-UHFFFAOYSA-N
XLogP3.48
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.00
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

5-(4-bromo-2,5-dichlorophenoxy)pentan-1-amine
CID 107656497
1-bromo-2,5-dichloro-4-(4-chlorobutoxy)benzene
CID 107657601
4-(4-bromo-2,5-dichlorophenoxy)butanoic acid
CID 22687414
2-[2-(4-bromo-2,5-dichlorophenoxy)ethoxy]ethanethiol
CID 107662391
3-(4-bromo-2,5-dichlorophenoxy)-2-methylpropan-1-amine
CID 107659698
5-(4-bromo-2,5-dichlorophenoxy)-N-propan-2-ylpentan-1-amine
CID 107661011
1,4-dichloro-2,5-bis(3-chloropropoxy)benzene
CID 54022479
[3-[(4-bromo-2,5-dichlorophenoxy)methyl]phenyl]methanamine
CID 107656486
5-amino-1-[3-(4-bromo-2,5-dichlorophenoxy)propyl]pyridin-2-one
CID 107656019
1-bromo-2,5-dichloro-4-[(E)-4-chlorobut-2-enoxy]benzene
CID 107657621
N-[2-(4-bromo-2,5-dichlorophenoxy)ethyl]-2-fluoroaniline
CID 107661382
[3-[(4-bromo-2,5-dichlorophenoxy)methyl]-5-fluorophenyl]methanamine
CID 107656471

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2,5-dichlorophenoxy)propan-1-amine?
The IUPAC name of 3-(4-bromo-2,5-dichlorophenoxy)propan-1-amine (CID 107656499) is 3-(4-bromo-2,5-dichlorophenoxy)propan-1-amine.
What is the SMILES notation for 3-(4-bromo-2,5-dichlorophenoxy)propan-1-amine?
The canonical SMILES for 3-(4-bromo-2,5-dichlorophenoxy)propan-1-amine is NCCCOc1cc(Cl)c(Br)cc1Cl.
What is the InChIKey of 3-(4-bromo-2,5-dichlorophenoxy)propan-1-amine?
The InChIKey is KQVYWUFTSAXXDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrCl2NO/c10-6-4-8(12)9(5-7(6)11)14-3-1-2-13/h4-5H,1-3,13H2.
What are the key properties of 3-(4-bromo-2,5-dichlorophenoxy)propan-1-amine?
3-(4-bromo-2,5-dichlorophenoxy)propan-1-amine has a molecular weight of 299.00 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2,5-dichlorophenoxy)propan-1-amine is sourced from PubChem (CID 107656499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).