5-[3-(2-amino-4-bromophenyl)propoxy]pyridine-2-carbonitrile

C15H14BrN3O — CID 175156018

IUPAC5-[3-(2-amino-4-bromophenyl)propoxy]pyridine-2-carbonitrile
SMILESN#Cc1ccc(OCCCc2ccc(Br)cc2N)cn1
InChIInChI=1S/C15H14BrN3O/c16-12-4-3-11(15(18)8-12)2-1-7-20-14-6-5-13(9-17)19-10-14/h3-6,8,10H,1-2,7,18H2
InChIKeyMTMNXMMLROCQIL-UHFFFAOYSA-N
MW332.20 g/mol
LogP3.31
Rot. Bonds5

About 5-[3-(2-amino-4-bromophenyl)propoxy]pyridine-2-carbonitrile

5-[3-(2-amino-4-bromophenyl)propoxy]pyridine-2-carbonitrile (PubChem CID 175156018) has the molecular formula C15H14BrN3O and a molecular weight of 332.20 g/mol. Its IUPAC name is 5-[3-(2-amino-4-bromophenyl)propoxy]pyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[3-(2-amino-4-bromophenyl)propoxy]pyridine-2-carbonitrile
PubChem CID175156018
Molecular FormulaC15H14BrN3O
Molecular Weight332.20 g/mol
Exact Mass331.03
IUPAC Name5-[3-(2-amino-4-bromophenyl)propoxy]pyridine-2-carbonitrile
SMILESN#Cc1ccc(OCCCc2ccc(Br)cc2N)cn1
InChIInChI=1S/C15H14BrN3O/c16-12-4-3-11(15(18)8-12)2-1-7-20-14-6-5-13(9-17)19-10-14/h3-6,8,10H,1-2,7,18H2
InChIKeyMTMNXMMLROCQIL-UHFFFAOYSA-N
XLogP3.31
TPSA71.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.20
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(2-amino-4-bromophenyl)propoxy]pyridine-2-carbonitrile?
The IUPAC name of 5-[3-(2-amino-4-bromophenyl)propoxy]pyridine-2-carbonitrile (CID 175156018) is 5-[3-(2-amino-4-bromophenyl)propoxy]pyridine-2-carbonitrile.
What is the SMILES notation for 5-[3-(2-amino-4-bromophenyl)propoxy]pyridine-2-carbonitrile?
The canonical SMILES for 5-[3-(2-amino-4-bromophenyl)propoxy]pyridine-2-carbonitrile is N#Cc1ccc(OCCCc2ccc(Br)cc2N)cn1.
What is the InChIKey of 5-[3-(2-amino-4-bromophenyl)propoxy]pyridine-2-carbonitrile?
The InChIKey is MTMNXMMLROCQIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrN3O/c16-12-4-3-11(15(18)8-12)2-1-7-20-14-6-5-13(9-17)19-10-14/h3-6,8,10H,1-2,7,18H2.
What are the key properties of 5-[3-(2-amino-4-bromophenyl)propoxy]pyridine-2-carbonitrile?
5-[3-(2-amino-4-bromophenyl)propoxy]pyridine-2-carbonitrile has a molecular weight of 332.20 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(2-amino-4-bromophenyl)propoxy]pyridine-2-carbonitrile is sourced from PubChem (CID 175156018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).