3-N-[2-(5-bromo-2-fluorophenyl)ethyl]-3-N,3-dimethylbutane-1,3-diamine

C14H22BrFN2 — CID 115135034

IUPAC3-N-[2-(5-bromo-2-fluorophenyl)ethyl]-3-N,3-dimethylbutane-1,3-diamine
SMILESCN(CCc1cc(Br)ccc1F)C(C)(C)CCN
InChIInChI=1S/C14H22BrFN2/c1-14(2,7-8-17)18(3)9-6-11-10-12(15)4-5-13(11)16/h4-5,10H,6-9,17H2,1-3H3
InChIKeyKRFODWUJWMAWRD-UHFFFAOYSA-N
MW317.25 g/mol
LogP3.19
Rot. Bonds6

About 3-N-[2-(5-bromo-2-fluorophenyl)ethyl]-3-N,3-dimethylbutane-1,3-diamine

3-N-[2-(5-bromo-2-fluorophenyl)ethyl]-3-N,3-dimethylbutane-1,3-diamine (PubChem CID 115135034) has the molecular formula C14H22BrFN2 and a molecular weight of 317.25 g/mol. Its IUPAC name is 3-N-[2-(5-bromo-2-fluorophenyl)ethyl]-3-N,3-dimethylbutane-1,3-diamine.

Molecular Properties

Compound Name3-N-[2-(5-bromo-2-fluorophenyl)ethyl]-3-N,3-dimethylbutane-1,3-diamine
PubChem CID115135034
Molecular FormulaC14H22BrFN2
Molecular Weight317.25 g/mol
Exact Mass316.10
IUPAC Name3-N-[2-(5-bromo-2-fluorophenyl)ethyl]-3-N,3-dimethylbutane-1,3-diamine
SMILESCN(CCc1cc(Br)ccc1F)C(C)(C)CCN
InChIInChI=1S/C14H22BrFN2/c1-14(2,7-8-17)18(3)9-6-11-10-12(15)4-5-13(11)16/h4-5,10H,6-9,17H2,1-3H3
InChIKeyKRFODWUJWMAWRD-UHFFFAOYSA-N
XLogP3.19
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 ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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]-3-methylbutanoic acid
CID 117042482
2-(5-bromo-2-fluorophenyl)-N-ethyl-N-methylethanamine
CID 115259643
N'-[(5-bromo-2-fluorophenyl)methyl]-N',2,2-trimethylbutane-1,4-diamine
CID 115204975
3-[2-(5-bromo-2-fluorophenyl)ethyl-methylamino]-2,2-dimethylpropan-1-ol
CID 115135545
2-[(5-bromo-2-fluorophenyl)methyl]-2-methylbutan-1-amine
CID 62725310
1-(5-bromo-2-fluorophenyl)-2-methylpropan-2-amine
CID 62622009
3-[2-(5-bromo-2-fluorophenyl)ethyl-methylamino]propanoic acid
CID 115005644
N-[2-(5-bromo-2-fluorophenyl)ethyl]-N-methylacetamide
CID 115191354
2-(5-bromo-2-fluorophenyl)ethyl-methylcarbamic acid
CID 115171319
2-[2-(5-bromo-2-fluorophenyl)ethyl-methylamino]acetaldehyde
CID 115223440
1-N-[2-(5-bromo-2-fluorophenyl)ethyl]-2-methylpropane-1,2-diamine
CID 115136189

Frequently Asked Questions

What is the IUPAC name of 3-N-[2-(5-bromo-2-fluorophenyl)ethyl]-3-N,3-dimethylbutane-1,3-diamine?
The IUPAC name of 3-N-[2-(5-bromo-2-fluorophenyl)ethyl]-3-N,3-dimethylbutane-1,3-diamine (CID 115135034) is 3-N-[2-(5-bromo-2-fluorophenyl)ethyl]-3-N,3-dimethylbutane-1,3-diamine.
What is the SMILES notation for 3-N-[2-(5-bromo-2-fluorophenyl)ethyl]-3-N,3-dimethylbutane-1,3-diamine?
The canonical SMILES for 3-N-[2-(5-bromo-2-fluorophenyl)ethyl]-3-N,3-dimethylbutane-1,3-diamine is CN(CCc1cc(Br)ccc1F)C(C)(C)CCN.
What is the InChIKey of 3-N-[2-(5-bromo-2-fluorophenyl)ethyl]-3-N,3-dimethylbutane-1,3-diamine?
The InChIKey is KRFODWUJWMAWRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrFN2/c1-14(2,7-8-17)18(3)9-6-11-10-12(15)4-5-13(11)16/h4-5,10H,6-9,17H2,1-3H3.
What are the key properties of 3-N-[2-(5-bromo-2-fluorophenyl)ethyl]-3-N,3-dimethylbutane-1,3-diamine?
3-N-[2-(5-bromo-2-fluorophenyl)ethyl]-3-N,3-dimethylbutane-1,3-diamine has a molecular weight of 317.25 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[2-(5-bromo-2-fluorophenyl)ethyl]-3-N,3-dimethylbutane-1,3-diamine is sourced from PubChem (CID 115135034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).