2-N-[(2-bromo-5-fluorophenyl)methyl]-1-N,1-N,3-trimethylbutane-1,2-diamine

C14H22BrFN2 — CID 54958788

IUPAC2-N-[(2-bromo-5-fluorophenyl)methyl]-1-N,1-N,3-trimethylbutane-1,2-diamine
SMILESCC(C)C(CN(C)C)NCc1cc(F)ccc1Br
InChIInChI=1S/C14H22BrFN2/c1-10(2)14(9-18(3)4)17-8-11-7-12(16)5-6-13(11)15/h5-7,10,14,17H,8-9H2,1-4H3
InChIKeyIBXYTPHALAMKOJ-UHFFFAOYSA-N
MW317.25 g/mol
LogP3.26
Rot. Bonds6

About 2-N-[(2-bromo-5-fluorophenyl)methyl]-1-N,1-N,3-trimethylbutane-1,2-diamine

2-N-[(2-bromo-5-fluorophenyl)methyl]-1-N,1-N,3-trimethylbutane-1,2-diamine (PubChem CID 54958788) has the molecular formula C14H22BrFN2 and a molecular weight of 317.25 g/mol. Its IUPAC name is 2-N-[(2-bromo-5-fluorophenyl)methyl]-1-N,1-N,3-trimethylbutane-1,2-diamine.

Molecular Properties

Compound Name2-N-[(2-bromo-5-fluorophenyl)methyl]-1-N,1-N,3-trimethylbutane-1,2-diamine
PubChem CID54958788
Molecular FormulaC14H22BrFN2
Molecular Weight317.25 g/mol
Exact Mass316.10
IUPAC Name2-N-[(2-bromo-5-fluorophenyl)methyl]-1-N,1-N,3-trimethylbutane-1,2-diamine
SMILESCC(C)C(CN(C)C)NCc1cc(F)ccc1Br
InChIInChI=1S/C14H22BrFN2/c1-10(2)14(9-18(3)4)17-8-11-7-12(16)5-6-13(11)15/h5-7,10,14,17H,8-9H2,1-4H3
InChIKeyIBXYTPHALAMKOJ-UHFFFAOYSA-N
XLogP3.26
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.25
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-N-[(5-fluoro-2-methylphenyl)methyl]-1-N,1-N,3-trimethylbutane-1,2-diamine
CID 115968005
N-[(2-bromo-5-fluorophenyl)methyl]-5-methylhexan-2-amine
CID 63452803
N-[(2-bromo-5-fluorophenyl)methyl]-2-methylpropan-1-amine
CID 28566155
N-[(2-bromo-5-fluorophenyl)methyl]-5-methylhexan-1-amine
CID 113287438
(2R)-1-[(2-bromo-5-fluorophenyl)methylamino]propan-2-ol
CID 93083077
2-N-[1-(2-bromo-4-fluorophenyl)ethyl]-1-N,1-N,3-trimethylbutane-1,2-diamine
CID 103778387
3-[(2-bromo-5-fluorophenyl)methylamino]butanenitrile
CID 61016435
N-[(2-bromo-5-fluorophenyl)methyl]-1-(2,5-difluorophenyl)ethanamine
CID 61016312
2-N-[(3,5-difluorophenyl)methyl]-1-N,1-N,3-trimethylbutane-1,2-diamine
CID 113338404
N-[(2-bromo-5-fluorophenyl)methyl]undecan-6-amine
CID 63452545
(2R)-N-[(2-bromo-5-fluorophenyl)methyl]-4-methylsulfonylbutan-2-amine
CID 97102271
N-[(2-bromo-5-fluorophenyl)methyl]-4-phenylbutan-2-amine
CID 63452332

Frequently Asked Questions

What is the IUPAC name of 2-N-[(2-bromo-5-fluorophenyl)methyl]-1-N,1-N,3-trimethylbutane-1,2-diamine?
The IUPAC name of 2-N-[(2-bromo-5-fluorophenyl)methyl]-1-N,1-N,3-trimethylbutane-1,2-diamine (CID 54958788) is 2-N-[(2-bromo-5-fluorophenyl)methyl]-1-N,1-N,3-trimethylbutane-1,2-diamine.
What is the SMILES notation for 2-N-[(2-bromo-5-fluorophenyl)methyl]-1-N,1-N,3-trimethylbutane-1,2-diamine?
The canonical SMILES for 2-N-[(2-bromo-5-fluorophenyl)methyl]-1-N,1-N,3-trimethylbutane-1,2-diamine is CC(C)C(CN(C)C)NCc1cc(F)ccc1Br.
What is the InChIKey of 2-N-[(2-bromo-5-fluorophenyl)methyl]-1-N,1-N,3-trimethylbutane-1,2-diamine?
The InChIKey is IBXYTPHALAMKOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrFN2/c1-10(2)14(9-18(3)4)17-8-11-7-12(16)5-6-13(11)15/h5-7,10,14,17H,8-9H2,1-4H3.
What are the key properties of 2-N-[(2-bromo-5-fluorophenyl)methyl]-1-N,1-N,3-trimethylbutane-1,2-diamine?
2-N-[(2-bromo-5-fluorophenyl)methyl]-1-N,1-N,3-trimethylbutane-1,2-diamine has a molecular weight of 317.25 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(2-bromo-5-fluorophenyl)methyl]-1-N,1-N,3-trimethylbutane-1,2-diamine is sourced from PubChem (CID 54958788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).