2-N-[2-(3-bromo-5-fluorophenoxy)ethyl]-2,3-dimethylbutane-1,2-diamine

C14H22BrFN2O — CID 120966485

IUPAC2-N-[2-(3-bromo-5-fluorophenoxy)ethyl]-2,3-dimethylbutane-1,2-diamine
SMILESCC(C)C(C)(CN)NCCOc1cc(F)cc(Br)c1
InChIInChI=1S/C14H22BrFN2O/c1-10(2)14(3,9-17)18-4-5-19-13-7-11(15)6-12(16)8-13/h6-8,10,18H,4-5,9,17H2,1-3H3
InChIKeyZLFQDVSXQLPOSY-UHFFFAOYSA-N
MW333.25 g/mol
LogP2.93
Rot. Bonds7

About 2-N-[2-(3-bromo-5-fluorophenoxy)ethyl]-2,3-dimethylbutane-1,2-diamine

2-N-[2-(3-bromo-5-fluorophenoxy)ethyl]-2,3-dimethylbutane-1,2-diamine (PubChem CID 120966485) has the molecular formula C14H22BrFN2O and a molecular weight of 333.25 g/mol. Its IUPAC name is 2-N-[2-(3-bromo-5-fluorophenoxy)ethyl]-2,3-dimethylbutane-1,2-diamine.

Molecular Properties

Compound Name2-N-[2-(3-bromo-5-fluorophenoxy)ethyl]-2,3-dimethylbutane-1,2-diamine
PubChem CID120966485
Molecular FormulaC14H22BrFN2O
Molecular Weight333.25 g/mol
Exact Mass332.09
IUPAC Name2-N-[2-(3-bromo-5-fluorophenoxy)ethyl]-2,3-dimethylbutane-1,2-diamine
SMILESCC(C)C(C)(CN)NCCOc1cc(F)cc(Br)c1
InChIInChI=1S/C14H22BrFN2O/c1-10(2)14(3,9-17)18-4-5-19-13-7-11(15)6-12(16)8-13/h6-8,10,18H,4-5,9,17H2,1-3H3
InChIKeyZLFQDVSXQLPOSY-UHFFFAOYSA-N
XLogP2.93
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.25
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-N-[2-(3-bromo-5-fluorophenoxy)ethyl]-2-cyclopropylpropane-1,2-diamine;hydrochloride
CID 120966440
2-N-[2-(3-chlorophenoxy)ethyl]-2,3-dimethylbutane-1,2-diamine
CID 119929206
6-(3-bromo-5-fluorophenoxy)-N-methylhexan-1-amine
CID 81325393
3-(3-bromo-5-fluorophenoxy)-N-ethylpropan-1-amine
CID 81331914
N-[2-(3-bromo-5-fluorophenoxy)ethyl]prop-2-yn-1-amine
CID 81326242
N-[2-(3-bromo-5-fluorophenoxy)ethyl]-3-chloroaniline
CID 81325478
1-bromo-3-fluoro-5-pentoxybenzene
CID 79015676
2-(3-bromo-5-fluorophenoxy)-N,N-diethylethanamine
CID 81331369
4-(3-bromo-5-fluorophenoxy)-2-ethoxybutan-1-amine
CID 81332335
N-[2-(3-bromo-5-fluorophenoxy)ethyl]cycloheptanamine
CID 81326014
4-bromo-N-[2-(3,5-difluorophenoxy)ethyl]aniline
CID 63515607
1-bromo-3-(2-ethylsulfanylethoxy)-5-fluorobenzene
CID 115967756

Frequently Asked Questions

What is the IUPAC name of 2-N-[2-(3-bromo-5-fluorophenoxy)ethyl]-2,3-dimethylbutane-1,2-diamine?
The IUPAC name of 2-N-[2-(3-bromo-5-fluorophenoxy)ethyl]-2,3-dimethylbutane-1,2-diamine (CID 120966485) is 2-N-[2-(3-bromo-5-fluorophenoxy)ethyl]-2,3-dimethylbutane-1,2-diamine.
What is the SMILES notation for 2-N-[2-(3-bromo-5-fluorophenoxy)ethyl]-2,3-dimethylbutane-1,2-diamine?
The canonical SMILES for 2-N-[2-(3-bromo-5-fluorophenoxy)ethyl]-2,3-dimethylbutane-1,2-diamine is CC(C)C(C)(CN)NCCOc1cc(F)cc(Br)c1.
What is the InChIKey of 2-N-[2-(3-bromo-5-fluorophenoxy)ethyl]-2,3-dimethylbutane-1,2-diamine?
The InChIKey is ZLFQDVSXQLPOSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrFN2O/c1-10(2)14(3,9-17)18-4-5-19-13-7-11(15)6-12(16)8-13/h6-8,10,18H,4-5,9,17H2,1-3H3.
What are the key properties of 2-N-[2-(3-bromo-5-fluorophenoxy)ethyl]-2,3-dimethylbutane-1,2-diamine?
2-N-[2-(3-bromo-5-fluorophenoxy)ethyl]-2,3-dimethylbutane-1,2-diamine has a molecular weight of 333.25 g/mol, XLogP of 2.93, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[2-(3-bromo-5-fluorophenoxy)ethyl]-2,3-dimethylbutane-1,2-diamine is sourced from PubChem (CID 120966485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).