2-N-[2-(bromomethyl)-4-fluorophenyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine

C14H22BrFN2 — CID 107085529

IUPAC2-N-[2-(bromomethyl)-4-fluorophenyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine
SMILESCCN(c1ccc(F)cc1CBr)C(C)CN(C)C
InChIInChI=1S/C14H22BrFN2/c1-5-18(11(2)10-17(3)4)14-7-6-13(16)8-12(14)9-15/h6-8,11H,5,9-10H2,1-4H3
InChIKeyIKMSNOSQMCWAAG-UHFFFAOYSA-N
MW317.25 g/mol
LogP3.50
Rot. Bonds6

About 2-N-[2-(bromomethyl)-4-fluorophenyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine

2-N-[2-(bromomethyl)-4-fluorophenyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine (PubChem CID 107085529) has the molecular formula C14H22BrFN2 and a molecular weight of 317.25 g/mol. Its IUPAC name is 2-N-[2-(bromomethyl)-4-fluorophenyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine.

Molecular Properties

Compound Name2-N-[2-(bromomethyl)-4-fluorophenyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine
PubChem CID107085529
Molecular FormulaC14H22BrFN2
Molecular Weight317.25 g/mol
Exact Mass316.10
IUPAC Name2-N-[2-(bromomethyl)-4-fluorophenyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine
SMILESCCN(c1ccc(F)cc1CBr)C(C)CN(C)C
InChIInChI=1S/C14H22BrFN2/c1-5-18(11(2)10-17(3)4)14-7-6-13(16)8-12(14)9-15/h6-8,11H,5,9-10H2,1-4H3
InChIKeyIKMSNOSQMCWAAG-UHFFFAOYSA-N
XLogP3.50
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.25
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-N-[2-[(1S)-1-aminoethyl]-4-fluorophenyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine
CID 103189397
2-(bromomethyl)-4-fluoro-N-(2-methylpropyl)-N-pentan-3-ylaniline
CID 107084455
2-N-[4-(bromomethyl)-2,6-difluorophenyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine
CID 107085530
2-(bromomethyl)-N-butan-2-yl-4-fluoro-N-methylaniline
CID 107080047
2-(bromomethyl)-4-fluoro-N-methyl-N-(1-methylsulfanylpropan-2-yl)aniline
CID 107085011
2-(bromomethyl)-N-cyclopropyl-N-ethyl-4-fluoroaniline
CID 107079822
2-(bromomethyl)-N-(3,3-dimethylbutan-2-yl)-4-fluoro-N-methylaniline
CID 107082126
2-(bromomethyl)-N-ethyl-4-fluoro-N-phenylaniline
CID 107079476
2-N-[2-(aminomethyl)-4-(trifluoromethyl)phenyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine
CID 103187678
2-(bromomethyl)-N-(2,2-dimethylpropyl)-4-fluoro-N-methylaniline
CID 107082376
2-N-[4-(bromomethyl)-3-(trifluoromethyl)phenyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine
CID 107085533
2-N-[4-(bromomethyl)-3-chlorophenyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine
CID 114064478

Frequently Asked Questions

What is the IUPAC name of 2-N-[2-(bromomethyl)-4-fluorophenyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine?
The IUPAC name of 2-N-[2-(bromomethyl)-4-fluorophenyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine (CID 107085529) is 2-N-[2-(bromomethyl)-4-fluorophenyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine.
What is the SMILES notation for 2-N-[2-(bromomethyl)-4-fluorophenyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine?
The canonical SMILES for 2-N-[2-(bromomethyl)-4-fluorophenyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine is CCN(c1ccc(F)cc1CBr)C(C)CN(C)C.
What is the InChIKey of 2-N-[2-(bromomethyl)-4-fluorophenyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine?
The InChIKey is IKMSNOSQMCWAAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrFN2/c1-5-18(11(2)10-17(3)4)14-7-6-13(16)8-12(14)9-15/h6-8,11H,5,9-10H2,1-4H3.
What are the key properties of 2-N-[2-(bromomethyl)-4-fluorophenyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine?
2-N-[2-(bromomethyl)-4-fluorophenyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine has a molecular weight of 317.25 g/mol, XLogP of 3.50, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[2-(bromomethyl)-4-fluorophenyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine is sourced from PubChem (CID 107085529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).