N-[3-(5-bromo-2,3-difluorophenoxy)propyl]-2-methylpropan-1-amine

C13H18BrF2NO — CID 107101304

IUPACN-[3-(5-bromo-2,3-difluorophenoxy)propyl]-2-methylpropan-1-amine
SMILESCC(C)CNCCCOc1cc(Br)cc(F)c1F
InChIInChI=1S/C13H18BrF2NO/c1-9(2)8-17-4-3-5-18-12-7-10(14)6-11(15)13(12)16/h6-7,9,17H,3-5,8H2,1-2H3
InChIKeyYTDLHANVUQKZPY-UHFFFAOYSA-N
MW322.19 g/mol
LogP3.74
Rot. Bonds7

About N-[3-(5-bromo-2,3-difluorophenoxy)propyl]-2-methylpropan-1-amine

N-[3-(5-bromo-2,3-difluorophenoxy)propyl]-2-methylpropan-1-amine (PubChem CID 107101304) has the molecular formula C13H18BrF2NO and a molecular weight of 322.19 g/mol. Its IUPAC name is N-[3-(5-bromo-2,3-difluorophenoxy)propyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[3-(5-bromo-2,3-difluorophenoxy)propyl]-2-methylpropan-1-amine
PubChem CID107101304
Molecular FormulaC13H18BrF2NO
Molecular Weight322.19 g/mol
Exact Mass321.05
IUPAC NameN-[3-(5-bromo-2,3-difluorophenoxy)propyl]-2-methylpropan-1-amine
SMILESCC(C)CNCCCOc1cc(Br)cc(F)c1F
InChIInChI=1S/C13H18BrF2NO/c1-9(2)8-17-4-3-5-18-12-7-10(14)6-11(15)13(12)16/h6-7,9,17H,3-5,8H2,1-2H3
InChIKeyYTDLHANVUQKZPY-UHFFFAOYSA-N
XLogP3.74
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.19
LogP ≤ 53.74
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

N-[2-(5-bromo-2,3-difluorophenoxy)-3-methoxypropyl]-2-methylpropan-1-amine
CID 107101494
5-bromo-1-decoxy-2,3-difluorobenzene
CID 107098815
N-[2-(5-bromo-2,3-difluorophenoxy)ethyl]cyclopropanamine
CID 107100647
4-(5-bromo-2,3-difluorophenoxy)butane-1-thiol
CID 107102524
N-[2-(5-bromo-2,3-difluorophenoxy)ethyl]-1-(furan-2-yl)ethanamine
CID 107101788
N-(2-methylpropyl)-4-(2,4,6-tribromophenoxy)butan-1-amine
CID 63505697
N-[3-(3,5-difluorophenoxy)propyl]-2-methylpropan-1-amine
CID 62783978
N-[3-(4-bromophenoxy)propyl]-2-methylpropan-1-amine
CID 62455102
5-bromo-1-(3,3-dimethylbutoxy)-2,3-difluorobenzene
CID 107098584
5-bromo-1,2-difluoro-3-(4,4,4-trifluorobutoxy)benzene
CID 107098654
5-(5-bromo-2,3-difluorophenoxy)pentan-2-one
CID 107100400
N-[3-(2-bromo-4-methoxyphenoxy)propyl]-2-methylpropan-1-amine
CID 104708357

Frequently Asked Questions

What is the IUPAC name of N-[3-(5-bromo-2,3-difluorophenoxy)propyl]-2-methylpropan-1-amine?
The IUPAC name of N-[3-(5-bromo-2,3-difluorophenoxy)propyl]-2-methylpropan-1-amine (CID 107101304) is N-[3-(5-bromo-2,3-difluorophenoxy)propyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[3-(5-bromo-2,3-difluorophenoxy)propyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[3-(5-bromo-2,3-difluorophenoxy)propyl]-2-methylpropan-1-amine is CC(C)CNCCCOc1cc(Br)cc(F)c1F.
What is the InChIKey of N-[3-(5-bromo-2,3-difluorophenoxy)propyl]-2-methylpropan-1-amine?
The InChIKey is YTDLHANVUQKZPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrF2NO/c1-9(2)8-17-4-3-5-18-12-7-10(14)6-11(15)13(12)16/h6-7,9,17H,3-5,8H2,1-2H3.
What are the key properties of N-[3-(5-bromo-2,3-difluorophenoxy)propyl]-2-methylpropan-1-amine?
N-[3-(5-bromo-2,3-difluorophenoxy)propyl]-2-methylpropan-1-amine has a molecular weight of 322.19 g/mol, XLogP of 3.74, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(5-bromo-2,3-difluorophenoxy)propyl]-2-methylpropan-1-amine is sourced from PubChem (CID 107101304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).