1-(5-bromo-2-fluorophenyl)-N'-methylbutane-1,4-diamine

C11H16BrFN2 — CID 116933922

IUPAC1-(5-bromo-2-fluorophenyl)-N'-methylbutane-1,4-diamine
SMILESCNCCCC(N)c1cc(Br)ccc1F
InChIInChI=1S/C11H16BrFN2/c1-15-6-2-3-11(14)9-7-8(12)4-5-10(9)13/h4-5,7,11,15H,2-3,6,14H2,1H3
InChIKeyCYLUHZMJDGRDLR-UHFFFAOYSA-N
MW275.17 g/mol
LogP2.59
Rot. Bonds5

About 1-(5-bromo-2-fluorophenyl)-N'-methylbutane-1,4-diamine

1-(5-bromo-2-fluorophenyl)-N'-methylbutane-1,4-diamine (PubChem CID 116933922) has the molecular formula C11H16BrFN2 and a molecular weight of 275.17 g/mol. Its IUPAC name is 1-(5-bromo-2-fluorophenyl)-N'-methylbutane-1,4-diamine.

Molecular Properties

Compound Name1-(5-bromo-2-fluorophenyl)-N'-methylbutane-1,4-diamine
PubChem CID116933922
Molecular FormulaC11H16BrFN2
Molecular Weight275.17 g/mol
Exact Mass274.05
IUPAC Name1-(5-bromo-2-fluorophenyl)-N'-methylbutane-1,4-diamine
SMILESCNCCCC(N)c1cc(Br)ccc1F
InChIInChI=1S/C11H16BrFN2/c1-15-6-2-3-11(14)9-7-8(12)4-5-10(9)13/h4-5,7,11,15H,2-3,6,14H2,1H3
InChIKeyCYLUHZMJDGRDLR-UHFFFAOYSA-N
XLogP2.59
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.17
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(5-bromo-2-fluorophenyl)octan-1-amine
CID 114894454
1-(5-bromo-2-fluorophenyl)-4-ethylsulfonylbutan-1-amine
CID 114894612
(3S)-3-amino-3-(5-bromo-2-fluorophenyl)propan-1-ol;hydrochloride
CID 171220171
(1S)-1-(5-bromo-2-fluorophenyl)ethane-1,2-diamine;hydrochloride
CID 171200599
1-(5-bromo-2-fluorophenyl)-4-phenylbutan-1-amine
CID 114894528
1-(5-bromo-2-fluorophenyl)-2-methylsulfanylethanamine
CID 79742207
1-(5-bromo-2-fluorophenyl)pent-4-en-1-amine
CID 114894567
1-(5-bromo-2-fluorophenyl)-3-(4-methoxyphenyl)propan-1-amine
CID 114894603
1-(5-bromo-2-fluorophenyl)-3-phenylpropan-1-amine
CID 79742290
1-(5-bromo-2-fluorophenyl)-3-methylbutane-1,3-diamine
CID 116933616
2-(5-bromo-2-fluorophenyl)-N-methylpropan-1-amine
CID 82974107
(3S)-3-amino-3-(5-bromo-2-fluorophenyl)propanenitrile
CID 130969387

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-fluorophenyl)-N'-methylbutane-1,4-diamine?
The IUPAC name of 1-(5-bromo-2-fluorophenyl)-N'-methylbutane-1,4-diamine (CID 116933922) is 1-(5-bromo-2-fluorophenyl)-N'-methylbutane-1,4-diamine.
What is the SMILES notation for 1-(5-bromo-2-fluorophenyl)-N'-methylbutane-1,4-diamine?
The canonical SMILES for 1-(5-bromo-2-fluorophenyl)-N'-methylbutane-1,4-diamine is CNCCCC(N)c1cc(Br)ccc1F.
What is the InChIKey of 1-(5-bromo-2-fluorophenyl)-N'-methylbutane-1,4-diamine?
The InChIKey is CYLUHZMJDGRDLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrFN2/c1-15-6-2-3-11(14)9-7-8(12)4-5-10(9)13/h4-5,7,11,15H,2-3,6,14H2,1H3.
What are the key properties of 1-(5-bromo-2-fluorophenyl)-N'-methylbutane-1,4-diamine?
1-(5-bromo-2-fluorophenyl)-N'-methylbutane-1,4-diamine has a molecular weight of 275.17 g/mol, XLogP of 2.59, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-fluorophenyl)-N'-methylbutane-1,4-diamine is sourced from PubChem (CID 116933922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).