N-[(2-bromo-5-fluorophenyl)methyl]-2-propoxyethanamine

C12H17BrFNO — CID 106451724

IUPACN-[(2-bromo-5-fluorophenyl)methyl]-2-propoxyethanamine
SMILESCCCOCCNCc1cc(F)ccc1Br
InChIInChI=1S/C12H17BrFNO/c1-2-6-16-7-5-15-9-10-8-11(14)3-4-12(10)13/h3-4,8,15H,2,5-7,9H2,1H3
InChIKeyMPTVILVPSLGXQK-UHFFFAOYSA-N
MW290.18 g/mol
LogP3.10
Rot. Bonds7

About N-[(2-bromo-5-fluorophenyl)methyl]-2-propoxyethanamine

N-[(2-bromo-5-fluorophenyl)methyl]-2-propoxyethanamine (PubChem CID 106451724) has the molecular formula C12H17BrFNO and a molecular weight of 290.18 g/mol. Its IUPAC name is N-[(2-bromo-5-fluorophenyl)methyl]-2-propoxyethanamine.

Molecular Properties

Compound NameN-[(2-bromo-5-fluorophenyl)methyl]-2-propoxyethanamine
PubChem CID106451724
Molecular FormulaC12H17BrFNO
Molecular Weight290.18 g/mol
Exact Mass289.05
IUPAC NameN-[(2-bromo-5-fluorophenyl)methyl]-2-propoxyethanamine
SMILESCCCOCCNCc1cc(F)ccc1Br
InChIInChI=1S/C12H17BrFNO/c1-2-6-16-7-5-15-9-10-8-11(14)3-4-12(10)13/h3-4,8,15H,2,5-7,9H2,1H3
InChIKeyMPTVILVPSLGXQK-UHFFFAOYSA-N
XLogP3.10
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.18
LogP ≤ 53.10
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-[(2-bromo-5-fluorophenyl)methyl]octan-1-amine
CID 55191408
N-[(2-bromophenyl)methyl]-2-propoxyethanamine
CID 106451772
N-[(2,5-difluorophenyl)methyl]-2-ethoxyethanamine
CID 43590720
N-[(2-bromo-5-fluorophenyl)methyl]-1-(5-fluoro-2-methylphenyl)methanamine
CID 115967971
2-butoxy-N-[(2-chloro-4-fluorophenyl)methyl]ethanamine
CID 61170307
N-[(2-bromo-5-fluorophenyl)methyl]-1-[2-(ethoxymethyl)phenyl]methanamine
CID 60924648
(E)-N-[(2-bromo-5-fluorophenyl)methyl]pent-3-en-1-amine
CID 115777551
N-[(2-bromo-5-fluorophenyl)methyl]-2-methylidenebutan-1-amine
CID 66047118
N-[(2-bromo-4-fluorophenyl)methyl]-2-(2-methylpropoxy)ethanamine
CID 115732113
N-[(2-bromo-5-fluorophenyl)methyl]-2-methylpropan-1-amine
CID 28566155
4-fluoro-2-[(3-propoxypropylamino)methyl]benzonitrile
CID 107904680
N-[(2-bromo-5-fluorophenyl)methyl]-5-methylhexan-1-amine
CID 113287438

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-5-fluorophenyl)methyl]-2-propoxyethanamine?
The IUPAC name of N-[(2-bromo-5-fluorophenyl)methyl]-2-propoxyethanamine (CID 106451724) is N-[(2-bromo-5-fluorophenyl)methyl]-2-propoxyethanamine.
What is the SMILES notation for N-[(2-bromo-5-fluorophenyl)methyl]-2-propoxyethanamine?
The canonical SMILES for N-[(2-bromo-5-fluorophenyl)methyl]-2-propoxyethanamine is CCCOCCNCc1cc(F)ccc1Br.
What is the InChIKey of N-[(2-bromo-5-fluorophenyl)methyl]-2-propoxyethanamine?
The InChIKey is MPTVILVPSLGXQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrFNO/c1-2-6-16-7-5-15-9-10-8-11(14)3-4-12(10)13/h3-4,8,15H,2,5-7,9H2,1H3.
What are the key properties of N-[(2-bromo-5-fluorophenyl)methyl]-2-propoxyethanamine?
N-[(2-bromo-5-fluorophenyl)methyl]-2-propoxyethanamine has a molecular weight of 290.18 g/mol, XLogP of 3.10, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-5-fluorophenyl)methyl]-2-propoxyethanamine is sourced from PubChem (CID 106451724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).