2-bromo-3-fluoro-4-[4-[methyl(propan-2-yl)amino]butylamino]benzonitrile

C15H21BrFN3 — CID 107533545

IUPAC2-bromo-3-fluoro-4-[4-[methyl(propan-2-yl)amino]butylamino]benzonitrile
SMILESCC(C)N(C)CCCCNc1ccc(C#N)c(Br)c1F
InChIInChI=1S/C15H21BrFN3/c1-11(2)20(3)9-5-4-8-19-13-7-6-12(10-18)14(16)15(13)17/h6-7,11,19H,4-5,8-9H2,1-3H3
InChIKeyDQEHJGFXSKJRGR-UHFFFAOYSA-N
MW342.26 g/mol
LogP3.99
Rot. Bonds7

About 2-bromo-3-fluoro-4-[4-[methyl(propan-2-yl)amino]butylamino]benzonitrile

2-bromo-3-fluoro-4-[4-[methyl(propan-2-yl)amino]butylamino]benzonitrile (PubChem CID 107533545) has the molecular formula C15H21BrFN3 and a molecular weight of 342.26 g/mol. Its IUPAC name is 2-bromo-3-fluoro-4-[4-[methyl(propan-2-yl)amino]butylamino]benzonitrile.

Molecular Properties

Compound Name2-bromo-3-fluoro-4-[4-[methyl(propan-2-yl)amino]butylamino]benzonitrile
PubChem CID107533545
Molecular FormulaC15H21BrFN3
Molecular Weight342.26 g/mol
Exact Mass341.09
IUPAC Name2-bromo-3-fluoro-4-[4-[methyl(propan-2-yl)amino]butylamino]benzonitrile
SMILESCC(C)N(C)CCCCNc1ccc(C#N)c(Br)c1F
InChIInChI=1S/C15H21BrFN3/c1-11(2)20(3)9-5-4-8-19-13-7-6-12(10-18)14(16)15(13)17/h6-7,11,19H,4-5,8-9H2,1-3H3
InChIKeyDQEHJGFXSKJRGR-UHFFFAOYSA-N
XLogP3.99
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.26
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-fluoro-2-[4-[methyl(propan-2-yl)amino]butylamino]benzonitrile
CID 63673791
4-(3-aminopropylamino)-2-bromo-3-fluorobenzonitrile
CID 107535774
2-bromo-3-fluoro-4-(hex-5-ynylamino)benzonitrile
CID 106213525
3-[2-(3-bromo-4-cyano-2-fluoroanilino)ethyl]-1,1-dimethylurea
CID 107533953
2-bromo-4-(but-3-enylamino)-3-fluorobenzonitrile
CID 107534022
2-bromo-3-fluoro-4-[3-(1H-imidazol-2-yl)propylamino]benzonitrile
CID 107537410
3-(3-bromo-4-cyano-2-fluoroanilino)-N-methylpropanamide
CID 107533528
2-(3-bromo-4-cyano-2-fluoroanilino)acetic acid
CID 107532791
2-bromo-3-fluoro-4-(2-methylbutan-2-ylamino)benzonitrile
CID 107532980
N-[2-bromo-4-(trifluoromethyl)phenyl]-N'-methyl-N'-propan-2-ylbutane-1,4-diamine
CID 115511638
2-bromo-3-fluoro-4-(hexan-2-ylamino)benzonitrile
CID 107533575
2-bromo-3-fluoro-4-(2-hydroxypentylamino)benzonitrile
CID 107537406

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-fluoro-4-[4-[methyl(propan-2-yl)amino]butylamino]benzonitrile?
The IUPAC name of 2-bromo-3-fluoro-4-[4-[methyl(propan-2-yl)amino]butylamino]benzonitrile (CID 107533545) is 2-bromo-3-fluoro-4-[4-[methyl(propan-2-yl)amino]butylamino]benzonitrile.
What is the SMILES notation for 2-bromo-3-fluoro-4-[4-[methyl(propan-2-yl)amino]butylamino]benzonitrile?
The canonical SMILES for 2-bromo-3-fluoro-4-[4-[methyl(propan-2-yl)amino]butylamino]benzonitrile is CC(C)N(C)CCCCNc1ccc(C#N)c(Br)c1F.
What is the InChIKey of 2-bromo-3-fluoro-4-[4-[methyl(propan-2-yl)amino]butylamino]benzonitrile?
The InChIKey is DQEHJGFXSKJRGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrFN3/c1-11(2)20(3)9-5-4-8-19-13-7-6-12(10-18)14(16)15(13)17/h6-7,11,19H,4-5,8-9H2,1-3H3.
What are the key properties of 2-bromo-3-fluoro-4-[4-[methyl(propan-2-yl)amino]butylamino]benzonitrile?
2-bromo-3-fluoro-4-[4-[methyl(propan-2-yl)amino]butylamino]benzonitrile has a molecular weight of 342.26 g/mol, XLogP of 3.99, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-fluoro-4-[4-[methyl(propan-2-yl)amino]butylamino]benzonitrile is sourced from PubChem (CID 107533545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).