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

C13H20BrFN2 — CID 55003142

IUPACN'-[(4-bromo-2-fluorophenyl)methyl]-N'-butylethane-1,2-diamine
SMILESCCCCN(CCN)Cc1ccc(Br)cc1F
InChIInChI=1S/C13H20BrFN2/c1-2-3-7-17(8-6-16)10-11-4-5-12(14)9-13(11)15/h4-5,9H,2-3,6-8,10,16H2,1H3
InChIKeyHNEOHTBKTDILEK-UHFFFAOYSA-N
MW303.22 g/mol
LogP3.15
Rot. Bonds7

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

N'-[(4-bromo-2-fluorophenyl)methyl]-N'-butylethane-1,2-diamine (PubChem CID 55003142) has the molecular formula C13H20BrFN2 and a molecular weight of 303.22 g/mol. Its IUPAC name is N'-[(4-bromo-2-fluorophenyl)methyl]-N'-butylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[(4-bromo-2-fluorophenyl)methyl]-N'-butylethane-1,2-diamine
PubChem CID55003142
Molecular FormulaC13H20BrFN2
Molecular Weight303.22 g/mol
Exact Mass302.08
IUPAC NameN'-[(4-bromo-2-fluorophenyl)methyl]-N'-butylethane-1,2-diamine
SMILESCCCCN(CCN)Cc1ccc(Br)cc1F
InChIInChI=1S/C13H20BrFN2/c1-2-3-7-17(8-6-16)10-11-4-5-12(14)9-13(11)15/h4-5,9H,2-3,6-8,10,16H2,1H3
InChIKeyHNEOHTBKTDILEK-UHFFFAOYSA-N
XLogP3.15
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.22
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 80672475
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N'-[(4-bromo-2-fluorophenyl)methyl]-N'-ethyl-2,2-dimethylpropane-1,3-diamine
CID 79660769
N'-[(5-bromo-2-pyridinyl)methyl]-N'-butylethane-1,2-diamine
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N-[(4-bromo-2-fluorophenyl)methyl]-2-chloro-N-methylethanamine
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2-(2-bromoethoxy)-N-[(4-bromo-2-fluorophenyl)methyl]-N-ethylethanamine
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3-[[(4-bromo-2-fluorophenyl)methyl-ethylamino]methyl]aniline
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2-[(2-bromo-4-fluorophenyl)methyl-butylamino]ethanol
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N'-ethyl-N'-[(2-fluoro-4-methoxyphenyl)methyl]ethane-1,2-diamine
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CID 6425660

Frequently Asked Questions

What is the IUPAC name of N'-[(4-bromo-2-fluorophenyl)methyl]-N'-butylethane-1,2-diamine?
The IUPAC name of N'-[(4-bromo-2-fluorophenyl)methyl]-N'-butylethane-1,2-diamine (CID 55003142) is N'-[(4-bromo-2-fluorophenyl)methyl]-N'-butylethane-1,2-diamine.
What is the SMILES notation for N'-[(4-bromo-2-fluorophenyl)methyl]-N'-butylethane-1,2-diamine?
The canonical SMILES for N'-[(4-bromo-2-fluorophenyl)methyl]-N'-butylethane-1,2-diamine is CCCCN(CCN)Cc1ccc(Br)cc1F.
What is the InChIKey of N'-[(4-bromo-2-fluorophenyl)methyl]-N'-butylethane-1,2-diamine?
The InChIKey is HNEOHTBKTDILEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrFN2/c1-2-3-7-17(8-6-16)10-11-4-5-12(14)9-13(11)15/h4-5,9H,2-3,6-8,10,16H2,1H3.
What are the key properties of N'-[(4-bromo-2-fluorophenyl)methyl]-N'-butylethane-1,2-diamine?
N'-[(4-bromo-2-fluorophenyl)methyl]-N'-butylethane-1,2-diamine has a molecular weight of 303.22 g/mol, XLogP of 3.15, 7 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'-butylethane-1,2-diamine is sourced from PubChem (CID 55003142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).