2-[6-[(benzylamino)methyl]-1-bromonaphthalen-2-yl]oxyacetonitrile

C20H17BrN2O — CID 69138583

IUPAC2-[6-[(benzylamino)methyl]-1-bromonaphthalen-2-yl]oxyacetonitrile
SMILESN#CCOc1ccc2cc(CNCc3ccccc3)ccc2c1Br
InChIInChI=1S/C20H17BrN2O/c21-20-18-8-6-16(14-23-13-15-4-2-1-3-5-15)12-17(18)7-9-19(20)24-11-10-22/h1-9,12,23H,11,13-14H2
InChIKeyKYGKRMNGTOMWKI-UHFFFAOYSA-N
MW381.27 g/mol
LogP4.79
Rot. Bonds6

About 2-[6-[(benzylamino)methyl]-1-bromonaphthalen-2-yl]oxyacetonitrile

2-[6-[(benzylamino)methyl]-1-bromonaphthalen-2-yl]oxyacetonitrile (PubChem CID 69138583) has the molecular formula C20H17BrN2O and a molecular weight of 381.27 g/mol. Its IUPAC name is 2-[6-[(benzylamino)methyl]-1-bromonaphthalen-2-yl]oxyacetonitrile.

Molecular Properties

Compound Name2-[6-[(benzylamino)methyl]-1-bromonaphthalen-2-yl]oxyacetonitrile
PubChem CID69138583
Molecular FormulaC20H17BrN2O
Molecular Weight381.27 g/mol
Exact Mass380.05
IUPAC Name2-[6-[(benzylamino)methyl]-1-bromonaphthalen-2-yl]oxyacetonitrile
SMILESN#CCOc1ccc2cc(CNCc3ccccc3)ccc2c1Br
InChIInChI=1S/C20H17BrN2O/c21-20-18-8-6-16(14-23-13-15-4-2-1-3-5-15)12-17(18)7-9-19(20)24-11-10-22/h1-9,12,23H,11,13-14H2
InChIKeyKYGKRMNGTOMWKI-UHFFFAOYSA-N
XLogP4.79
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.27
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[(benzylamino)methyl]-1-bromonaphthalen-2-yl]oxyacetonitrile?
The IUPAC name of 2-[6-[(benzylamino)methyl]-1-bromonaphthalen-2-yl]oxyacetonitrile (CID 69138583) is 2-[6-[(benzylamino)methyl]-1-bromonaphthalen-2-yl]oxyacetonitrile.
What is the SMILES notation for 2-[6-[(benzylamino)methyl]-1-bromonaphthalen-2-yl]oxyacetonitrile?
The canonical SMILES for 2-[6-[(benzylamino)methyl]-1-bromonaphthalen-2-yl]oxyacetonitrile is N#CCOc1ccc2cc(CNCc3ccccc3)ccc2c1Br.
What is the InChIKey of 2-[6-[(benzylamino)methyl]-1-bromonaphthalen-2-yl]oxyacetonitrile?
The InChIKey is KYGKRMNGTOMWKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrN2O/c21-20-18-8-6-16(14-23-13-15-4-2-1-3-5-15)12-17(18)7-9-19(20)24-11-10-22/h1-9,12,23H,11,13-14H2.
What are the key properties of 2-[6-[(benzylamino)methyl]-1-bromonaphthalen-2-yl]oxyacetonitrile?
2-[6-[(benzylamino)methyl]-1-bromonaphthalen-2-yl]oxyacetonitrile has a molecular weight of 381.27 g/mol, XLogP of 4.79, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(benzylamino)methyl]-1-bromonaphthalen-2-yl]oxyacetonitrile is sourced from PubChem (CID 69138583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).