N'-[(4-bromo-2-fluorophenyl)methyl]-N'-ethyl-2,2-dimethylpropane-1,3-diamine

C14H22BrFN2 — CID 79660769

IUPACN'-[(4-bromo-2-fluorophenyl)methyl]-N'-ethyl-2,2-dimethylpropane-1,3-diamine
SMILESCCN(Cc1ccc(Br)cc1F)CC(C)(C)CN
InChIInChI=1S/C14H22BrFN2/c1-4-18(10-14(2,3)9-17)8-11-5-6-12(15)7-13(11)16/h5-7H,4,8-10,17H2,1-3H3
InChIKeyMHLKPUYGTXUCSN-UHFFFAOYSA-N
MW317.25 g/mol
LogP3.39
Rot. Bonds6

About N'-[(4-bromo-2-fluorophenyl)methyl]-N'-ethyl-2,2-dimethylpropane-1,3-diamine

N'-[(4-bromo-2-fluorophenyl)methyl]-N'-ethyl-2,2-dimethylpropane-1,3-diamine (PubChem CID 79660769) has the molecular formula C14H22BrFN2 and a molecular weight of 317.25 g/mol. Its IUPAC name is N'-[(4-bromo-2-fluorophenyl)methyl]-N'-ethyl-2,2-dimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-[(4-bromo-2-fluorophenyl)methyl]-N'-ethyl-2,2-dimethylpropane-1,3-diamine
PubChem CID79660769
Molecular FormulaC14H22BrFN2
Molecular Weight317.25 g/mol
Exact Mass316.10
IUPAC NameN'-[(4-bromo-2-fluorophenyl)methyl]-N'-ethyl-2,2-dimethylpropane-1,3-diamine
SMILESCCN(Cc1ccc(Br)cc1F)CC(C)(C)CN
InChIInChI=1S/C14H22BrFN2/c1-4-18(10-14(2,3)9-17)8-11-5-6-12(15)7-13(11)16/h5-7H,4,8-10,17H2,1-3H3
InChIKeyMHLKPUYGTXUCSN-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'-[(2,4-difluorophenyl)methyl]-N'-ethyl-2,2-dimethylpropane-1,3-diamine
CID 79660658
N'-[(4-bromo-2-fluorophenyl)methyl]-N'-butylethane-1,2-diamine
CID 55003142
N'-[(2,4-difluorophenyl)methyl]-N',2,2-trimethylpropane-1,3-diamine
CID 79645329
2-[[(3-amino-2,2-dimethylpropyl)-ethylamino]methyl]-4-fluorobenzonitrile
CID 79661502
3-[[(4-bromo-2-fluorophenyl)methyl-ethylamino]methyl]aniline
CID 43459143
3-[(5-bromo-2-fluorophenyl)methyl-ethylamino]-2-hydroxy-2-methylpropanoic acid
CID 146134894
2-(2-bromoethoxy)-N-[(4-bromo-2-fluorophenyl)methyl]-N-ethylethanamine
CID 114263743
2-[[(3-amino-2,2-dimethylpropyl)-ethylamino]methyl]-4-methylphenol
CID 79660939
N'-[(4-chloro-2-fluorophenyl)methyl]-N',2,2-trimethylpropane-1,3-diamine;hydrochloride
CID 120842834
N'-ethyl-2,2-dimethyl-N'-[[2-(trifluoromethoxy)phenyl]methyl]propane-1,3-diamine
CID 79662487
N'-[(2,4-dimethoxyphenyl)methyl]-N'-ethyl-2,2-dimethylpropane-1,3-diamine
CID 79660663
3-(4-bromo-2-fluorophenyl)-2-fluoro-2-methylpropan-1-amine
CID 112565168

Frequently Asked Questions

What is the IUPAC name of N'-[(4-bromo-2-fluorophenyl)methyl]-N'-ethyl-2,2-dimethylpropane-1,3-diamine?
The IUPAC name of N'-[(4-bromo-2-fluorophenyl)methyl]-N'-ethyl-2,2-dimethylpropane-1,3-diamine (CID 79660769) is N'-[(4-bromo-2-fluorophenyl)methyl]-N'-ethyl-2,2-dimethylpropane-1,3-diamine.
What is the SMILES notation for N'-[(4-bromo-2-fluorophenyl)methyl]-N'-ethyl-2,2-dimethylpropane-1,3-diamine?
The canonical SMILES for N'-[(4-bromo-2-fluorophenyl)methyl]-N'-ethyl-2,2-dimethylpropane-1,3-diamine is CCN(Cc1ccc(Br)cc1F)CC(C)(C)CN.
What is the InChIKey of N'-[(4-bromo-2-fluorophenyl)methyl]-N'-ethyl-2,2-dimethylpropane-1,3-diamine?
The InChIKey is MHLKPUYGTXUCSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrFN2/c1-4-18(10-14(2,3)9-17)8-11-5-6-12(15)7-13(11)16/h5-7H,4,8-10,17H2,1-3H3.
What are the key properties of N'-[(4-bromo-2-fluorophenyl)methyl]-N'-ethyl-2,2-dimethylpropane-1,3-diamine?
N'-[(4-bromo-2-fluorophenyl)methyl]-N'-ethyl-2,2-dimethylpropane-1,3-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'-[(4-bromo-2-fluorophenyl)methyl]-N'-ethyl-2,2-dimethylpropane-1,3-diamine is sourced from PubChem (CID 79660769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).