N'-[(5-bromo-2-fluorophenyl)methyl]-N',2,2-trimethylbutane-1,4-diamine

C14H22BrFN2 — CID 115204975

IUPACN'-[(5-bromo-2-fluorophenyl)methyl]-N',2,2-trimethylbutane-1,4-diamine
SMILESCN(CCC(C)(C)CN)Cc1cc(Br)ccc1F
InChIInChI=1S/C14H22BrFN2/c1-14(2,10-17)6-7-18(3)9-11-8-12(15)4-5-13(11)16/h4-5,8H,6-7,9-10,17H2,1-3H3
InChIKeyNJFHWPSHYKKRRK-UHFFFAOYSA-N
MW317.25 g/mol
LogP3.39
Rot. Bonds6

About N'-[(5-bromo-2-fluorophenyl)methyl]-N',2,2-trimethylbutane-1,4-diamine

N'-[(5-bromo-2-fluorophenyl)methyl]-N',2,2-trimethylbutane-1,4-diamine (PubChem CID 115204975) has the molecular formula C14H22BrFN2 and a molecular weight of 317.25 g/mol. Its IUPAC name is N'-[(5-bromo-2-fluorophenyl)methyl]-N',2,2-trimethylbutane-1,4-diamine.

Molecular Properties

Compound NameN'-[(5-bromo-2-fluorophenyl)methyl]-N',2,2-trimethylbutane-1,4-diamine
PubChem CID115204975
Molecular FormulaC14H22BrFN2
Molecular Weight317.25 g/mol
Exact Mass316.10
IUPAC NameN'-[(5-bromo-2-fluorophenyl)methyl]-N',2,2-trimethylbutane-1,4-diamine
SMILESCN(CCC(C)(C)CN)Cc1cc(Br)ccc1F
InChIInChI=1S/C14H22BrFN2/c1-14(2,10-17)6-7-18(3)9-11-8-12(15)4-5-13(11)16/h4-5,8H,6-7,9-10,17H2,1-3H3
InChIKeyNJFHWPSHYKKRRK-UHFFFAOYSA-N
XLogP3.39
TPSA29.26 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 ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N'-[(5-bromo-2-fluorophenyl)methyl]-N,N'-dimethylethane-1,2-diamine
CID 43374438
3-amino-N-[(5-bromo-2-fluorophenyl)methyl]-N,2,2-trimethylpropanamide
CID 115154702
3-N-[2-(5-bromo-2-fluorophenyl)ethyl]-3-N,3-dimethylbutane-1,3-diamine
CID 115135034
[4-[[(5-bromo-2-fluorophenyl)methyl-methylamino]methyl]phenyl]methanamine
CID 115213240
2-[(5-bromo-2-fluorophenyl)methyl]-2-methylbutan-1-amine
CID 62725310
4-[(5-bromo-2-fluorophenyl)methyl-methylamino]butanenitrile
CID 115231860
N-[(5-bromo-2-fluorophenyl)methyl]-N,2-dimethyl-2-(methylamino)propanamide
CID 115165774
N-[[1-(aminomethyl)cyclopropyl]methyl]-1-(5-bromo-2-fluorophenyl)-N-methylmethanamine
CID 115244251
2-(5-bromo-2-fluorophenyl)sulfonyl-2-methylpropan-1-amine
CID 116855220
N-[(5-bromo-2-fluorophenyl)methyl]-2-hydroxy-N,2-dimethylpropanamide
CID 115178878
2-N-[2-(5-bromo-2-fluorophenyl)ethyl]-1-N,2-N,2-trimethylpropane-1,2-diamine
CID 115133025
3-[2-(5-bromo-2-fluorophenyl)ethyl-methylamino]-2,2-dimethylpropan-1-ol
CID 115135545

Frequently Asked Questions

What is the IUPAC name of N'-[(5-bromo-2-fluorophenyl)methyl]-N',2,2-trimethylbutane-1,4-diamine?
The IUPAC name of N'-[(5-bromo-2-fluorophenyl)methyl]-N',2,2-trimethylbutane-1,4-diamine (CID 115204975) is N'-[(5-bromo-2-fluorophenyl)methyl]-N',2,2-trimethylbutane-1,4-diamine.
What is the SMILES notation for N'-[(5-bromo-2-fluorophenyl)methyl]-N',2,2-trimethylbutane-1,4-diamine?
The canonical SMILES for N'-[(5-bromo-2-fluorophenyl)methyl]-N',2,2-trimethylbutane-1,4-diamine is CN(CCC(C)(C)CN)Cc1cc(Br)ccc1F.
What is the InChIKey of N'-[(5-bromo-2-fluorophenyl)methyl]-N',2,2-trimethylbutane-1,4-diamine?
The InChIKey is NJFHWPSHYKKRRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrFN2/c1-14(2,10-17)6-7-18(3)9-11-8-12(15)4-5-13(11)16/h4-5,8H,6-7,9-10,17H2,1-3H3.
What are the key properties of N'-[(5-bromo-2-fluorophenyl)methyl]-N',2,2-trimethylbutane-1,4-diamine?
N'-[(5-bromo-2-fluorophenyl)methyl]-N',2,2-trimethylbutane-1,4-diamine has a molecular weight of 317.25 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(5-bromo-2-fluorophenyl)methyl]-N',2,2-trimethylbutane-1,4-diamine is sourced from PubChem (CID 115204975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).