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

C13H20BrFN2 — CID 79702116

IUPACN'-[(3-bromo-5-fluorophenyl)methyl]-N',2,2-trimethylpropane-1,3-diamine
SMILESCN(Cc1cc(F)cc(Br)c1)CC(C)(C)CN
InChIInChI=1S/C13H20BrFN2/c1-13(2,8-16)9-17(3)7-10-4-11(14)6-12(15)5-10/h4-6H,7-9,16H2,1-3H3
InChIKeyRNOKELAVRSUQOX-UHFFFAOYSA-N
MW303.22 g/mol
LogP3.00
Rot. Bonds5

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

N'-[(3-bromo-5-fluorophenyl)methyl]-N',2,2-trimethylpropane-1,3-diamine (PubChem CID 79702116) has the molecular formula C13H20BrFN2 and a molecular weight of 303.22 g/mol. Its IUPAC name is N'-[(3-bromo-5-fluorophenyl)methyl]-N',2,2-trimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-[(3-bromo-5-fluorophenyl)methyl]-N',2,2-trimethylpropane-1,3-diamine
PubChem CID79702116
Molecular FormulaC13H20BrFN2
Molecular Weight303.22 g/mol
Exact Mass302.08
IUPAC NameN'-[(3-bromo-5-fluorophenyl)methyl]-N',2,2-trimethylpropane-1,3-diamine
SMILESCN(Cc1cc(F)cc(Br)c1)CC(C)(C)CN
InChIInChI=1S/C13H20BrFN2/c1-13(2,8-16)9-17(3)7-10-4-11(14)6-12(15)5-10/h4-6H,7-9,16H2,1-3H3
InChIKeyRNOKELAVRSUQOX-UHFFFAOYSA-N
XLogP3.00
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.22
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N'-[(3-bromo-5-fluorophenyl)methyl]-N'-methylethane-1,2-diamine
CID 79706521
N'-[(5-bromothiophen-3-yl)methyl]-N',2,2-trimethylpropane-1,3-diamine;hydrochloride
CID 119928808
N'-[(3-chloro-4-fluorophenyl)methyl]-N',2,2-trimethylpropane-1,3-diamine
CID 81155297
N'-benzyl-N',2,2-trimethylpropane-1,3-diamine
CID 62262842
2-bromo-N-[(3-bromo-5-fluorophenyl)methyl]-N-methylpropan-1-amine
CID 80666711
N'-[(2,4-difluorophenyl)methyl]-N',2,2-trimethylpropane-1,3-diamine
CID 79645329
2-N-[(3-bromo-5-fluorophenyl)methyl]-2-N-methylpropane-1,2-diamine;hydrochloride
CID 119924830
N'-benzyl-N',2,2-trimethylpropane-1,3-diamine;hydrochloride
CID 119928986
1-(3-bromo-5-fluorophenyl)-N-[(5-bromothiophen-3-yl)methyl]-N-methylmethanamine
CID 79706654
2-[(3-bromo-5-fluorophenyl)methyl]-2-ethylbutan-1-amine
CID 79708939
N-[(3-bromo-5-fluorophenyl)methyl]-N-methylpentan-3-amine
CID 79706560
N',2,2-trimethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]propane-1,3-diamine;hydrochloride
CID 119928729

Frequently Asked Questions

What is the IUPAC name of N'-[(3-bromo-5-fluorophenyl)methyl]-N',2,2-trimethylpropane-1,3-diamine?
The IUPAC name of N'-[(3-bromo-5-fluorophenyl)methyl]-N',2,2-trimethylpropane-1,3-diamine (CID 79702116) is N'-[(3-bromo-5-fluorophenyl)methyl]-N',2,2-trimethylpropane-1,3-diamine.
What is the SMILES notation for N'-[(3-bromo-5-fluorophenyl)methyl]-N',2,2-trimethylpropane-1,3-diamine?
The canonical SMILES for N'-[(3-bromo-5-fluorophenyl)methyl]-N',2,2-trimethylpropane-1,3-diamine is CN(Cc1cc(F)cc(Br)c1)CC(C)(C)CN.
What is the InChIKey of N'-[(3-bromo-5-fluorophenyl)methyl]-N',2,2-trimethylpropane-1,3-diamine?
The InChIKey is RNOKELAVRSUQOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrFN2/c1-13(2,8-16)9-17(3)7-10-4-11(14)6-12(15)5-10/h4-6H,7-9,16H2,1-3H3.
What are the key properties of N'-[(3-bromo-5-fluorophenyl)methyl]-N',2,2-trimethylpropane-1,3-diamine?
N'-[(3-bromo-5-fluorophenyl)methyl]-N',2,2-trimethylpropane-1,3-diamine has a molecular weight of 303.22 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3-bromo-5-fluorophenyl)methyl]-N',2,2-trimethylpropane-1,3-diamine is sourced from PubChem (CID 79702116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).