3-bromo-4-[3-(oxolan-3-yloxy)propylamino]benzonitrile

C14H17BrN2O2 — CID 122133808

IUPAC3-bromo-4-[3-(oxolan-3-yloxy)propylamino]benzonitrile
SMILESN#Cc1ccc(NCCCOC2CCOC2)c(Br)c1
InChIInChI=1S/C14H17BrN2O2/c15-13-8-11(9-16)2-3-14(13)17-5-1-6-19-12-4-7-18-10-12/h2-3,8,12,17H,1,4-7,10H2
InChIKeyOMMQSAMRFBGANO-UHFFFAOYSA-N
MW325.21 g/mol
LogP2.93
Rot. Bonds6

About 3-bromo-4-[3-(oxolan-3-yloxy)propylamino]benzonitrile

3-bromo-4-[3-(oxolan-3-yloxy)propylamino]benzonitrile (PubChem CID 122133808) has the molecular formula C14H17BrN2O2 and a molecular weight of 325.21 g/mol. Its IUPAC name is 3-bromo-4-[3-(oxolan-3-yloxy)propylamino]benzonitrile.

Molecular Properties

Compound Name3-bromo-4-[3-(oxolan-3-yloxy)propylamino]benzonitrile
PubChem CID122133808
Molecular FormulaC14H17BrN2O2
Molecular Weight325.21 g/mol
Exact Mass324.05
IUPAC Name3-bromo-4-[3-(oxolan-3-yloxy)propylamino]benzonitrile
SMILESN#Cc1ccc(NCCCOC2CCOC2)c(Br)c1
InChIInChI=1S/C14H17BrN2O2/c15-13-8-11(9-16)2-3-14(13)17-5-1-6-19-12-4-7-18-10-12/h2-3,8,12,17H,1,4-7,10H2
InChIKeyOMMQSAMRFBGANO-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

5-bromo-2-[3-(oxolan-3-yloxy)propylamino]benzonitrile
CID 75476716
3-bromo-4-(5-methoxypentylamino)benzonitrile
CID 103865867
3-bromo-4-[3-(cyclopropylamino)propylamino]benzonitrile
CID 82809732
6-[3-(oxolan-3-yloxy)propylamino]pyridazine-3-carbonitrile
CID 133419653
4-[2-(oxolan-3-yloxy)ethoxy]benzonitrile
CID 63557241
3-bromo-4-(propylamino)benzonitrile
CID 43722910
3-methyl-4-(oxolan-3-yloxymethyl)benzonitrile
CID 114481616
3-bromo-4-[2-(propan-2-ylamino)ethylamino]benzonitrile
CID 82808849
4-nitro-2-[3-(oxan-4-yloxy)propylamino]benzonitrile
CID 99814053
3-bromo-4-[2-[(2R)-pyrrolidin-2-yl]ethylamino]benzonitrile
CID 104973065
3-fluoro-4-(oxolan-3-yloxymethyl)benzonitrile
CID 63556454
3-bromo-4-[3-(diethylamino)propylamino]benzonitrile
CID 82798589

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[3-(oxolan-3-yloxy)propylamino]benzonitrile?
The IUPAC name of 3-bromo-4-[3-(oxolan-3-yloxy)propylamino]benzonitrile (CID 122133808) is 3-bromo-4-[3-(oxolan-3-yloxy)propylamino]benzonitrile.
What is the SMILES notation for 3-bromo-4-[3-(oxolan-3-yloxy)propylamino]benzonitrile?
The canonical SMILES for 3-bromo-4-[3-(oxolan-3-yloxy)propylamino]benzonitrile is N#Cc1ccc(NCCCOC2CCOC2)c(Br)c1.
What is the InChIKey of 3-bromo-4-[3-(oxolan-3-yloxy)propylamino]benzonitrile?
The InChIKey is OMMQSAMRFBGANO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O2/c15-13-8-11(9-16)2-3-14(13)17-5-1-6-19-12-4-7-18-10-12/h2-3,8,12,17H,1,4-7,10H2.
What are the key properties of 3-bromo-4-[3-(oxolan-3-yloxy)propylamino]benzonitrile?
3-bromo-4-[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 3-bromo-4-[3-(oxolan-3-yloxy)propylamino]benzonitrile is sourced from PubChem (CID 122133808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).