5-bromo-2-[3-(oxolan-3-yloxy)propylamino]benzonitrile

C14H17BrN2O2 — CID 75476716

IUPAC5-bromo-2-[3-(oxolan-3-yloxy)propylamino]benzonitrile
SMILESN#Cc1cc(Br)ccc1NCCCOC1CCOC1
InChIInChI=1S/C14H17BrN2O2/c15-12-2-3-14(11(8-12)9-16)17-5-1-6-19-13-4-7-18-10-13/h2-3,8,13,17H,1,4-7,10H2
InChIKeySRLRIHICTAQGBZ-UHFFFAOYSA-N
MW325.21 g/mol
LogP2.93
Rot. Bonds6

About 5-bromo-2-[3-(oxolan-3-yloxy)propylamino]benzonitrile

5-bromo-2-[3-(oxolan-3-yloxy)propylamino]benzonitrile (PubChem CID 75476716) has the molecular formula C14H17BrN2O2 and a molecular weight of 325.21 g/mol. Its IUPAC name is 5-bromo-2-[3-(oxolan-3-yloxy)propylamino]benzonitrile.

Molecular Properties

Compound Name5-bromo-2-[3-(oxolan-3-yloxy)propylamino]benzonitrile
PubChem CID75476716
Molecular FormulaC14H17BrN2O2
Molecular Weight325.21 g/mol
Exact Mass324.05
IUPAC Name5-bromo-2-[3-(oxolan-3-yloxy)propylamino]benzonitrile
SMILESN#Cc1cc(Br)ccc1NCCCOC1CCOC1
InChIInChI=1S/C14H17BrN2O2/c15-12-2-3-14(11(8-12)9-16)17-5-1-6-19-13-4-7-18-10-13/h2-3,8,13,17H,1,4-7,10H2
InChIKeySRLRIHICTAQGBZ-UHFFFAOYSA-N
XLogP2.93
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.21
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-4-[3-(oxolan-3-yloxy)propylamino]benzonitrile
CID 122133808
5-chloro-2-(3-cyclopentyloxypropylamino)benzonitrile
CID 133286015
6-[3-(oxolan-3-yloxy)propylamino]pyridazine-3-carbonitrile
CID 133419653
4-nitro-2-[3-(oxan-4-yloxy)propylamino]benzonitrile
CID 99814053
4-(4-bromo-2-cyanoanilino)butanoic acid
CID 82708343
4-bromo-2-(3-ethoxypropylamino)benzonitrile
CID 114901360
5-bromo-2-[2-[cyclopentyl(methyl)amino]ethylamino]benzonitrile
CID 114890677
5-bromo-2-(2,2-dicyclopropylethylamino)benzonitrile
CID 114890736
4-bromo-2-(3-butoxypropylamino)benzonitrile
CID 114902214
2-(2-cyclopentyloxyethylamino)-5-fluorobenzonitrile
CID 63828077
5-bromo-2-[2-[cyclopropyl(ethyl)amino]ethylamino]benzonitrile
CID 114132656
3-[2-(4-bromophenoxy)ethoxy]oxolane
CID 63559292

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[3-(oxolan-3-yloxy)propylamino]benzonitrile?
The IUPAC name of 5-bromo-2-[3-(oxolan-3-yloxy)propylamino]benzonitrile (CID 75476716) is 5-bromo-2-[3-(oxolan-3-yloxy)propylamino]benzonitrile.
What is the SMILES notation for 5-bromo-2-[3-(oxolan-3-yloxy)propylamino]benzonitrile?
The canonical SMILES for 5-bromo-2-[3-(oxolan-3-yloxy)propylamino]benzonitrile is N#Cc1cc(Br)ccc1NCCCOC1CCOC1.
What is the InChIKey of 5-bromo-2-[3-(oxolan-3-yloxy)propylamino]benzonitrile?
The InChIKey is SRLRIHICTAQGBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O2/c15-12-2-3-14(11(8-12)9-16)17-5-1-6-19-13-4-7-18-10-13/h2-3,8,13,17H,1,4-7,10H2.
What are the key properties of 5-bromo-2-[3-(oxolan-3-yloxy)propylamino]benzonitrile?
5-bromo-2-[3-(oxolan-3-yloxy)propylamino]benzonitrile has a molecular weight of 325.21 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[3-(oxolan-3-yloxy)propylamino]benzonitrile is sourced from PubChem (CID 75476716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).